Program PWSCF v.6.7MaX starts on 23Feb2025 at 16:36:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 80 processors MPI processes distributed on 5 nodes R & G space division: proc/nbgrp/npool/nimage = 80 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file S.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 426 189 47 59186 17535 2189 Max 427 190 48 59191 17540 2194 Sum 34093 15169 3793 4735021 1402995 175181 bravais-lattice index = 1 lattice parameter (alat) = 24.3930 a.u. unit-cell volume = 14514.2186 (a.u.)^3 number of atoms/cell = 209 number of atomic types = 3 number of electrons = 574.00 number of Kohn-Sham states= 344 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 720.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-04 Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) nstep = 201000 celldm(1)= 24.392963 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: ./O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 0234752ac141de4415c5fc33072bef88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: ./H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: 850d63dcbcc06c5de8b44e0ab9f952da Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for S read from file: ./S.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: 6edd6f38f06fcdb62c7cfbdd53d97e88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.1.2 Shape of augmentation charge: PSQ Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99491 O ( 1.00) H 1.00 1.00783 H ( 1.00) S 6.00 31.97207 S ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.3721900 0.0909760 0.4310390 ) 2 O tau( 2) = ( 0.4210180 0.4352610 0.3141910 ) 3 O tau( 3) = ( 0.0516580 0.2103100 0.4063680 ) 4 O tau( 4) = ( 0.2978510 0.5818060 0.2049360 ) 5 H tau( 5) = ( 0.3991380 0.0722760 0.5020030 ) 6 H tau( 6) = ( 0.4352390 0.4499640 0.3895730 ) 7 H tau( 7) = ( 0.0086070 0.1967860 0.4728330 ) 8 H tau( 8) = ( 0.3426330 0.1604040 0.4429020 ) 9 H tau( 9) = ( 0.3972560 0.3602030 0.3206490 ) 10 H tau( 10) = ( 0.0235610 0.2813820 0.3918840 ) 11 H tau( 11) = ( 0.3344680 0.5270500 0.2368210 ) 12 O tau( 12) = ( 0.2539900 0.2730520 0.4296140 ) 13 H tau( 13) = ( 0.2676480 0.3070070 0.4920670 ) 14 H tau( 14) = ( 0.1827320 0.2479670 0.4340550 ) 15 O tau( 15) = ( 0.9943800 0.4084700 0.3524380 ) 16 H tau( 16) = ( 0.9655880 0.4532740 0.4063020 ) 17 H tau( 17) = ( 0.0661080 0.4339240 0.3472330 ) 18 O tau( 18) = ( 0.2624150 0.5918980 0.4976010 ) 19 H tau( 19) = ( 0.6768200 0.4652100 0.5381650 ) 20 H tau( 20) = ( 0.2255930 0.5994460 0.5640710 ) 21 O tau( 21) = ( 0.9879290 0.1489940 0.0873230 ) 22 H tau( 22) = ( 0.9180130 0.1793460 0.1008800 ) 23 H tau( 23) = ( 0.9939030 0.0999400 0.1442120 ) 24 H tau( 24) = ( 0.5323520 0.4510270 0.0741220 ) 25 O tau( 25) = ( 0.4947450 0.4017230 0.0313190 ) 26 H tau( 26) = ( 0.4213250 0.4330380 0.0120730 ) 27 O tau( 27) = ( 0.2327160 0.1130270 0.6948600 ) 28 O tau( 28) = ( 0.1514650 0.2596430 0.0828780 ) 29 H tau( 29) = ( 0.0849650 0.2215070 0.0763590 ) 30 H tau( 30) = ( 0.2109020 0.2156100 0.0910440 ) 31 O tau( 31) = ( 0.5155480 0.2734350 0.8628840 ) 32 O tau( 32) = ( 0.3887410 0.6418910 0.8699230 ) 33 O tau( 33) = ( 0.1184740 0.4256280 0.9534600 ) 34 O tau( 34) = ( 0.2287340 0.7497090 0.8303930 ) 35 H tau( 35) = ( 0.5120470 0.3214130 0.9284790 ) 36 H tau( 36) = ( 0.4527460 0.6640130 0.9087370 ) 37 H tau( 37) = ( 0.1277920 0.3587010 0.9953370 ) 38 H tau( 38) = ( 0.4944220 0.3106840 0.8006540 ) 39 H tau( 39) = ( 0.3618990 0.5941360 0.9254160 ) 40 H tau( 40) = ( 0.0597680 0.4661610 0.9801360 ) 41 H tau( 41) = ( 0.2885080 0.7106630 0.8591620 ) 42 O tau( 42) = ( 0.3091500 0.5117340 0.0082730 ) 43 H tau( 43) = ( 0.3059600 0.5387320 0.0794930 ) 44 H tau( 44) = ( 0.2468870 0.4747030 0.9853090 ) 45 O tau( 45) = ( 0.1029730 0.4607750 0.7494610 ) 46 H tau( 46) = ( 0.0416150 0.4226550 0.7225600 ) 47 H tau( 47) = ( 0.1074770 0.4389780 0.8239130 ) 48 H tau( 48) = ( 0.1869230 0.3744570 0.6860640 ) 49 O tau( 49) = ( 0.2305310 0.3252900 0.6515480 ) 50 H tau( 50) = ( 0.3053100 0.3469720 0.6619470 ) 51 H tau( 51) = ( 0.3037590 0.0877580 0.6733050 ) 52 H tau( 52) = ( 0.2290610 0.1878500 0.6787460 ) 53 O tau( 53) = ( 0.1560050 0.6304990 0.6571070 ) 54 H tau( 54) = ( 0.1420340 0.5652530 0.7001260 ) 55 H tau( 55) = ( 0.1714840 0.6845070 0.7095850 ) 56 O tau( 56) = ( 0.9065830 0.5091370 0.5185870 ) 57 H tau( 57) = ( 0.8361300 0.4961570 0.4965590 ) 58 H tau( 58) = ( 0.9154770 0.5857750 0.5236740 ) 59 O tau( 59) = ( 0.1414440 0.5477460 0.3474780 ) 60 O tau( 60) = ( 0.1232360 0.9050590 0.2983970 ) 61 O tau( 61) = ( 0.6283010 0.9892260 0.4393890 ) 62 O tau( 62) = ( 0.9913810 0.0281590 0.9116140 ) 63 H tau( 63) = ( 0.1762650 0.5541190 0.4118530 ) 64 H tau( 64) = ( 0.0690380 0.9558530 0.2896530 ) 65 H tau( 65) = ( 0.6076080 0.0508050 0.3943880 ) 66 H tau( 66) = ( 0.1064750 0.6141580 0.3393090 ) 67 H tau( 67) = ( 0.0876910 0.8479050 0.3372270 ) 68 H tau( 68) = ( 0.6793770 0.0204890 0.4874280 ) 69 H tau( 69) = ( 0.2342660 0.5791140 0.2471290 ) 70 H tau( 70) = ( 0.0021550 0.0906130 0.9591100 ) 71 O tau( 71) = ( 0.0236250 0.7374590 0.3823260 ) 72 H tau( 72) = ( 0.0163730 0.7232930 0.4561960 ) 73 H tau( 73) = ( 0.9527110 0.7316090 0.3546130 ) 74 O tau( 74) = ( 0.5279750 0.1109200 0.2897670 ) 75 H tau( 75) = ( 0.4630740 0.0998070 0.3326790 ) 76 H tau( 76) = ( 0.5191720 0.0805620 0.2225360 ) 77 O tau( 77) = ( 0.7493590 0.8511900 0.1809660 ) 78 H tau( 78) = ( 0.7691230 0.8767060 0.1081810 ) 79 H tau( 79) = ( 0.6734800 0.8405180 0.1841690 ) 80 H tau( 80) = ( 0.7990900 0.7540870 0.2368640 ) 81 O tau( 81) = ( 0.8314600 0.6938360 0.2727890 ) 82 O tau( 82) = ( 0.9775180 0.6937120 0.5666300 ) 83 O tau( 83) = ( 0.8217850 0.9116990 0.9957620 ) 84 H tau( 84) = ( 0.8513470 0.8505970 0.9623070 ) 85 H tau( 85) = ( 0.8813200 0.9628160 0.9822660 ) 86 O tau( 86) = ( 0.0999430 0.8670010 0.9779740 ) 87 O tau( 87) = ( 0.6500760 0.0275210 0.9095000 ) 88 H tau( 88) = ( 0.1397450 0.8920110 0.0360690 ) 89 H tau( 89) = ( 0.7129490 0.9925490 0.9432360 ) 90 H tau( 90) = ( 0.0708390 0.9285860 0.9436330 ) 91 H tau( 91) = ( 0.6750520 0.1015470 0.8994510 ) 92 H tau( 92) = ( 0.2088020 0.7989000 0.8836960 ) 93 O tau( 93) = ( 0.7772540 0.2129230 0.9158990 ) 94 H tau( 94) = ( 0.7571300 0.2740260 0.8784740 ) 95 H tau( 95) = ( 0.7619780 0.2165260 0.9890680 ) 96 O tau( 96) = ( 0.9384740 0.8367690 0.6978020 ) 97 H tau( 97) = ( 0.8656690 0.8415080 0.6815550 ) 98 H tau( 98) = ( 0.9420550 0.7892950 0.7607510 ) 99 H tau( 99) = ( 0.9965050 0.0421060 0.8396760 ) 100 H tau( 100) = ( 0.0397830 0.6630950 0.6062700 ) 101 H tau( 101) = ( 0.9565930 0.7492300 0.6155110 ) 102 O tau( 102) = ( 0.5944990 0.1541110 0.6841170 ) 103 H tau( 103) = ( 0.6036790 0.1828920 0.7559620 ) 104 H tau( 104) = ( 0.6530690 0.1499130 0.6334460 ) 105 O tau( 105) = ( 0.9830000 0.0431370 0.2780810 ) 106 O tau( 106) = ( 0.6471200 0.2561520 0.4052510 ) 107 O tau( 107) = ( 0.9386320 0.5349370 0.1867520 ) 108 H tau( 108) = ( 0.0107230 0.1009570 0.3259740 ) 109 H tau( 109) = ( 0.7705640 0.6669860 0.3052590 ) 110 H tau( 110) = ( 0.5867570 0.2711300 0.4592450 ) 111 H tau( 111) = ( 0.9108220 0.0323700 0.2948440 ) 112 H tau( 112) = ( 0.6040040 0.2308810 0.3493800 ) 113 H tau( 113) = ( 0.9534460 0.4848230 0.2437150 ) 114 O tau( 114) = ( 0.7489820 0.1287840 0.5329720 ) 115 H tau( 115) = ( 0.8166260 0.1589900 0.5551210 ) 116 H tau( 116) = ( 0.7221010 0.1828790 0.4884750 ) 117 O tau( 117) = ( 0.5893610 0.5047850 0.1927880 ) 118 H tau( 118) = ( 0.5361070 0.4637730 0.2287660 ) 119 H tau( 119) = ( 0.6074970 0.5601700 0.2418780 ) 120 O tau( 120) = ( 0.7155510 0.4647580 0.4670620 ) 121 H tau( 121) = ( 0.3221290 0.5450930 0.5106650 ) 122 H tau( 122) = ( 0.6914460 0.4046600 0.4234370 ) 123 O tau( 123) = ( 0.7743810 0.0465050 0.2689690 ) 124 H tau( 124) = ( 0.7545850 0.9779620 0.2299610 ) 125 H tau( 125) = ( 0.7374250 0.0365180 0.3346720 ) 126 H tau( 126) = ( 0.7796990 0.1615050 0.1893490 ) 127 O tau( 127) = ( 0.7952610 0.2049640 0.1263720 ) 128 H tau( 128) = ( 0.7909810 0.2804290 0.1338130 ) 129 O tau( 129) = ( 0.9463900 0.1847750 0.5800140 ) 130 O tau( 130) = ( 0.7615400 0.4108890 0.1236950 ) 131 H tau( 131) = ( 0.6972850 0.4356530 0.1547640 ) 132 H tau( 132) = ( 0.8158620 0.4514520 0.1494970 ) 133 O tau( 133) = ( 0.7452430 0.5285880 0.9456820 ) 134 O tau( 134) = ( 0.9406180 0.7472720 0.8922890 ) 135 H tau( 135) = ( 0.7308180 0.4817490 0.0055660 ) 136 H tau( 136) = ( 0.7037340 0.5898810 0.9567390 ) 137 H tau( 137) = ( 0.9431740 0.6765140 0.9202510 ) 138 O tau( 138) = ( 0.9496520 0.5576430 0.9793470 ) 139 H tau( 139) = ( 0.9541880 0.5746090 0.0555550 ) 140 H tau( 140) = ( 0.8745580 0.5529950 0.9689070 ) 141 O tau( 141) = ( 0.5984390 0.6972230 0.9733900 ) 142 H tau( 142) = ( 0.5795210 0.7363550 0.0381730 ) 143 H tau( 143) = ( 0.5970880 0.7445250 0.9125360 ) 144 O tau( 144) = ( 0.7288940 0.3933060 0.7928700 ) 145 H tau( 145) = ( 0.6759370 0.3998250 0.7346770 ) 146 H tau( 146) = ( 0.7267280 0.4544140 0.8358740 ) 147 H tau( 147) = ( 0.8674230 0.3898650 0.7108860 ) 148 O tau( 148) = ( 0.9248290 0.3793050 0.6628700 ) 149 H tau( 149) = ( 0.9083020 0.4232420 0.6031390 ) 150 H tau( 150) = ( 0.9761000 0.1236390 0.6187710 ) 151 H tau( 151) = ( 0.9439940 0.2500890 0.6213210 ) 152 O tau( 152) = ( 0.6388630 0.6859920 0.5954250 ) 153 H tau( 153) = ( 0.5982500 0.7080320 0.5330210 ) 154 H tau( 154) = ( 0.5820300 0.6584890 0.6396590 ) 155 O tau( 155) = ( 0.4393970 0.6485810 0.6554880 ) 156 H tau( 156) = ( 0.4457270 0.5931890 0.5988430 ) 157 H tau( 157) = ( 0.4162550 0.6027440 0.7106990 ) 158 O tau( 158) = ( 0.6556890 0.6249760 0.3392450 ) 159 O tau( 159) = ( 0.3451030 0.7805010 0.4114150 ) 160 H tau( 160) = ( 0.6765640 0.5780450 0.3942590 ) 161 H tau( 161) = ( 0.3129450 0.7193480 0.4409560 ) 162 H tau( 162) = ( 0.6203720 0.6871120 0.3634700 ) 163 H tau( 163) = ( 0.3077330 0.8361420 0.4579950 ) 164 H tau( 164) = ( 0.8996800 0.5941430 0.2173320 ) 165 O tau( 165) = ( 0.5576220 0.7892670 0.4025870 ) 166 H tau( 166) = ( 0.5837450 0.8600310 0.4215580 ) 167 H tau( 167) = ( 0.4823260 0.7883860 0.4191720 ) 168 O tau( 168) = ( 0.2353790 0.9328900 0.4794790 ) 169 H tau( 169) = ( 0.1918820 0.9279440 0.4183400 ) 170 H tau( 170) = ( 0.2843790 0.9878370 0.4554590 ) 171 O tau( 171) = ( 0.3672760 0.7779910 0.2155000 ) 172 H tau( 172) = ( 0.3504020 0.7029680 0.2075040 ) 173 H tau( 173) = ( 0.3583150 0.7881110 0.2950700 ) 174 H tau( 174) = ( 0.4953140 0.8043520 0.1724550 ) 175 O tau( 175) = ( 0.5578050 0.8169260 0.1270500 ) 176 H tau( 176) = ( 0.5412230 0.8845900 0.0983060 ) 177 O tau( 177) = ( 0.7456390 0.8786310 0.6636860 ) 178 O tau( 178) = ( 0.2448350 0.9233570 0.1357930 ) 179 H tau( 179) = ( 0.2955820 0.8632840 0.1578850 ) 180 H tau( 180) = ( 0.2052130 0.9317400 0.2033790 ) 181 O tau( 181) = ( 0.5788580 0.8722380 0.8023730 ) 182 O tau( 182) = ( 0.3188000 0.1210530 0.1097740 ) 183 H tau( 183) = ( 0.5856760 0.9392400 0.8408120 ) 184 H tau( 184) = ( 0.2914570 0.0458640 0.1017920 ) 185 H tau( 185) = ( 0.5091950 0.8677060 0.7768410 ) 186 H tau( 186) = ( 0.3324090 0.1454780 0.0389650 ) 187 H tau( 187) = ( 0.0055470 0.7726650 0.9300240 ) 188 O tau( 188) = ( 0.5212520 0.0228820 0.0660560 ) 189 H tau( 189) = ( 0.5599210 0.0473260 0.0031290 ) 190 H tau( 190) = ( 0.4492460 0.0334500 0.0521080 ) 191 O tau( 191) = ( 0.3373950 0.1373550 0.9027620 ) 192 H tau( 192) = ( 0.2961230 0.1151330 0.8426010 ) 193 H tau( 193) = ( 0.3979380 0.1775190 0.8839790 ) 194 O tau( 194) = ( 0.3948310 0.8574970 0.6855290 ) 195 H tau( 195) = ( 0.4028710 0.7842930 0.6698440 ) 196 H tau( 196) = ( 0.3311540 0.8545440 0.7278340 ) 197 H tau( 197) = ( 0.4339090 0.9926630 0.6570570 ) 198 O tau( 198) = ( 0.4362650 0.0583850 0.6253230 ) 199 H tau( 199) = ( 0.5032440 0.0933070 0.6477500 ) 200 H tau( 200) = ( 0.7196930 0.8249890 0.6184820 ) 201 H tau( 201) = ( 0.6876660 0.8715460 0.7157910 ) 202 O tau( 202) = ( 0.0433920 0.0504200 0.6808770 ) 203 H tau( 203) = ( 0.0277190 0.9744120 0.6778270 ) 204 H tau( 204) = ( 0.1219530 0.0610230 0.6868710 ) 205 S tau( 205) = ( 0.4877970 0.4146910 0.5849980 ) 206 O tau( 206) = ( 0.4913100 0.3149460 0.5288720 ) 207 O tau( 207) = ( 0.4123580 0.4130700 0.6740820 ) 208 O tau( 208) = ( 0.5978160 0.4286820 0.6311950 ) 209 O tau( 209) = ( 0.4614100 0.5043450 0.5110970 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 4735021 G-vectors FFT dimensions: ( 216, 216, 216) Smooth grid: 1402995 G-vectors FFT dimensions: ( 144, 144, 144) Estimated max dynamical RAM per process > 485.57 MB Estimated total dynamical RAM > 37.94 GB Initial potential from superposition of free atoms starting charge 573.99857, renormalised to 574.00000 Starting wfcs are 428 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 14.1 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 169.8 secs total energy = -3218.58377863 Ry estimated scf accuracy < 24.45260131 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 4.26E-03, avg # of iterations = 4.3 total cpu time spent up to now is 367.4 secs total energy = -3210.26169421 Ry estimated scf accuracy < 67.66266784 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 4.26E-03, avg # of iterations = 4.1 total cpu time spent up to now is 410.0 secs total energy = -3216.96957857 Ry estimated scf accuracy < 97.32978228 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 4.26E-03, avg # of iterations = 3.2 total cpu time spent up to now is 451.6 secs total energy = -3229.19664308 Ry estimated scf accuracy < 3.00328139 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 5.23E-04, avg # of iterations = 4.2 total cpu time spent up to now is 503.2 secs total energy = -3229.36361343 Ry estimated scf accuracy < 1.53093559 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 2.67E-04, avg # of iterations = 3.4 total cpu time spent up to now is 537.0 secs total energy = -3229.44014510 Ry estimated scf accuracy < 1.16402250 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 2.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 571.3 secs total energy = -3229.35704378 Ry estimated scf accuracy < 2.08782719 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 2.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 598.5 secs total energy = -3229.42439554 Ry estimated scf accuracy < 2.96821447 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 2.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 676.8 secs total energy = -3229.56739672 Ry estimated scf accuracy < 1.02124576 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 745.1 secs total energy = -3229.58345369 Ry estimated scf accuracy < 1.06068552 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 821.4 secs total energy = -3229.54673362 Ry estimated scf accuracy < 0.58902170 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 917.0 secs total energy = -3229.47611333 Ry estimated scf accuracy < 0.68228303 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.5 total cpu time spent up to now is 1048.3 secs total energy = -3229.50602661 Ry estimated scf accuracy < 1.45153989 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 1076.5 secs total energy = -3229.51436278 Ry estimated scf accuracy < 0.68312042 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 1092.7 secs total energy = -3229.41534099 Ry estimated scf accuracy < 2.51187815 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1107.6 secs total energy = -3229.56021395 Ry estimated scf accuracy < 0.88675136 Ry iteration # 17 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1122.5 secs total energy = -3229.42155008 Ry estimated scf accuracy < 2.41481997 Ry iteration # 18 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 1.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1137.8 secs total energy = -3229.56601041 Ry estimated scf accuracy < 0.42284035 Ry iteration # 19 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1154.0 secs total energy = -3229.53437718 Ry estimated scf accuracy < 1.99102697 Ry iteration # 20 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1170.6 secs total energy = -3229.52237512 Ry estimated scf accuracy < 2.17064737 Ry iteration # 21 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1192.9 secs total energy = -3229.48722346 Ry estimated scf accuracy < 2.48076706 Ry iteration # 22 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1212.1 secs total energy = -3229.48539667 Ry estimated scf accuracy < 1.58136752 Ry iteration # 23 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1230.8 secs total energy = -3229.55759274 Ry estimated scf accuracy < 1.67443267 Ry iteration # 24 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1246.4 secs total energy = -3229.50284716 Ry estimated scf accuracy < 2.39240252 Ry iteration # 25 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1261.8 secs total energy = -3229.42896877 Ry estimated scf accuracy < 2.66069471 Ry iteration # 26 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1279.0 secs total energy = -3229.52407167 Ry estimated scf accuracy < 1.52742215 Ry iteration # 27 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1295.5 secs total energy = -3229.41342320 Ry estimated scf accuracy < 2.35981425 Ry iteration # 28 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.3 total cpu time spent up to now is 1315.9 secs total energy = -3229.53294370 Ry estimated scf accuracy < 0.97040086 Ry iteration # 29 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1333.2 secs total energy = -3229.50444142 Ry estimated scf accuracy < 2.17233853 Ry iteration # 30 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1349.6 secs total energy = -3229.49744040 Ry estimated scf accuracy < 2.38126514 Ry iteration # 31 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1364.9 secs total energy = -3229.48764899 Ry estimated scf accuracy < 2.58424167 Ry iteration # 32 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1380.2 secs total energy = -3229.49233316 Ry estimated scf accuracy < 1.84119236 Ry iteration # 33 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1397.9 secs total energy = -3229.57459273 Ry estimated scf accuracy < 1.82785390 Ry iteration # 34 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1420.0 secs total energy = -3229.49283430 Ry estimated scf accuracy < 2.56825385 Ry iteration # 35 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1435.4 secs total energy = -3229.43546166 Ry estimated scf accuracy < 2.69338358 Ry iteration # 36 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1453.8 secs total energy = -3229.48614088 Ry estimated scf accuracy < 2.05133726 Ry iteration # 37 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1470.1 secs total energy = -3229.41790886 Ry estimated scf accuracy < 2.51889858 Ry iteration # 38 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1486.4 secs total energy = -3229.51398727 Ry estimated scf accuracy < 1.81537046 Ry iteration # 39 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1509.0 secs total energy = -3229.47284185 Ry estimated scf accuracy < 2.15545622 Ry iteration # 40 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1524.7 secs total energy = -3229.46821645 Ry estimated scf accuracy < 2.51909984 Ry iteration # 41 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1564.8 secs total energy = -3229.47336819 Ry estimated scf accuracy < 2.63631018 Ry iteration # 42 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1581.3 secs total energy = -3229.48209484 Ry estimated scf accuracy < 2.15638417 Ry iteration # 43 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1597.6 secs total energy = -3229.58230523 Ry estimated scf accuracy < 1.79520655 Ry iteration # 44 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1617.4 secs total energy = -3229.47321954 Ry estimated scf accuracy < 2.63738591 Ry iteration # 45 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1647.0 secs total energy = -3229.43503248 Ry estimated scf accuracy < 2.72557998 Ry iteration # 46 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 1712.5 secs total energy = -3229.45875319 Ry estimated scf accuracy < 2.48917743 Ry iteration # 47 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1777.3 secs total energy = -3229.42819923 Ry estimated scf accuracy < 2.59545222 Ry iteration # 48 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1836.5 secs total energy = -3229.47182375 Ry estimated scf accuracy < 2.59282142 Ry iteration # 49 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1876.6 secs total energy = -3229.46267378 Ry estimated scf accuracy < 2.30940170 Ry iteration # 50 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1906.2 secs total energy = -3229.46331754 Ry estimated scf accuracy < 2.58567797 Ry iteration # 51 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1939.4 secs total energy = -3229.47423125 Ry estimated scf accuracy < 2.68203397 Ry iteration # 52 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1982.1 secs total energy = -3229.48264018 Ry estimated scf accuracy < 2.27466316 Ry iteration # 53 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2029.9 secs total energy = -3229.58500300 Ry estimated scf accuracy < 1.78841553 Ry iteration # 54 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2084.2 secs total energy = -3229.46053968 Ry estimated scf accuracy < 2.69286708 Ry iteration # 55 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2130.7 secs total energy = -3229.43647465 Ry estimated scf accuracy < 2.75760367 Ry iteration # 56 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2161.9 secs total energy = -3229.45761329 Ry estimated scf accuracy < 2.53883201 Ry iteration # 57 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 2193.0 secs total energy = -3229.43412078 Ry estimated scf accuracy < 2.60504862 Ry iteration # 58 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2230.6 secs total energy = -3229.46741298 Ry estimated scf accuracy < 2.59716471 Ry iteration # 59 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2286.1 secs total energy = -3229.45999972 Ry estimated scf accuracy < 2.33547185 Ry iteration # 60 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2339.6 secs total energy = -3229.46163536 Ry estimated scf accuracy < 2.58794646 Ry iteration # 61 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2407.2 secs total energy = -3229.47591196 Ry estimated scf accuracy < 2.68208824 Ry iteration # 62 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2576.6 secs total energy = -3229.48562613 Ry estimated scf accuracy < 2.28065330 Ry iteration # 63 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 2675.9 secs total energy = -3229.58528456 Ry estimated scf accuracy < 1.78425603 Ry iteration # 64 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2810.5 secs total energy = -3229.45521770 Ry estimated scf accuracy < 2.71092494 Ry iteration # 65 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3012.0 secs total energy = -3229.43864759 Ry estimated scf accuracy < 2.75361385 Ry iteration # 66 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3168.4 secs total energy = -3229.45930752 Ry estimated scf accuracy < 2.53549107 Ry iteration # 67 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3264.2 secs total energy = -3229.43771095 Ry estimated scf accuracy < 2.59096674 Ry iteration # 68 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3294.6 secs total energy = -3229.46344355 Ry estimated scf accuracy < 2.60681182 Ry iteration # 69 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3310.4 secs total energy = -3229.45899253 Ry estimated scf accuracy < 2.33977362 Ry iteration # 70 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3326.5 secs total energy = -3229.46091472 Ry estimated scf accuracy < 2.58416530 Ry iteration # 71 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3344.2 secs total energy = -3229.47663571 Ry estimated scf accuracy < 2.67908244 Ry iteration # 72 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3369.4 secs total energy = -3229.48801989 Ry estimated scf accuracy < 2.26913037 Ry iteration # 73 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3385.3 secs total energy = -3229.58502431 Ry estimated scf accuracy < 1.78337043 Ry iteration # 74 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3401.4 secs total energy = -3229.45301245 Ry estimated scf accuracy < 2.71507174 Ry iteration # 75 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3416.9 secs total energy = -3229.43987235 Ry estimated scf accuracy < 2.75145593 Ry iteration # 76 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3432.8 secs total energy = -3229.46031427 Ry estimated scf accuracy < 2.53317447 Ry iteration # 77 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3448.9 secs total energy = -3229.43941558 Ry estimated scf accuracy < 2.58228485 Ry iteration # 78 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3465.0 secs total energy = -3229.46127343 Ry estimated scf accuracy < 2.61231351 Ry iteration # 79 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3486.1 secs total energy = -3229.45863695 Ry estimated scf accuracy < 2.34252544 Ry iteration # 80 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3503.1 secs total energy = -3229.46027022 Ry estimated scf accuracy < 2.58418546 Ry iteration # 81 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3525.9 secs total energy = -3229.47713655 Ry estimated scf accuracy < 2.67789929 Ry iteration # 82 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3541.6 secs total energy = -3229.48954766 Ry estimated scf accuracy < 2.25662843 Ry iteration # 83 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3557.4 secs total energy = -3229.58480068 Ry estimated scf accuracy < 1.78172330 Ry iteration # 84 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3575.9 secs total energy = -3229.45226044 Ry estimated scf accuracy < 2.71408494 Ry iteration # 85 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3591.5 secs total energy = -3229.44072751 Ry estimated scf accuracy < 2.74902463 Ry iteration # 86 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3607.3 secs total energy = -3229.46066444 Ry estimated scf accuracy < 2.53454064 Ry iteration # 87 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3623.1 secs total energy = -3229.44013811 Ry estimated scf accuracy < 2.57946788 Ry iteration # 88 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3638.6 secs total energy = -3229.46023247 Ry estimated scf accuracy < 2.61656492 Ry iteration # 89 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3654.7 secs total energy = -3229.45855943 Ry estimated scf accuracy < 2.34329479 Ry iteration # 90 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3674.1 secs total energy = -3229.45972225 Ry estimated scf accuracy < 2.58848514 Ry iteration # 91 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3696.4 secs total energy = -3229.47731264 Ry estimated scf accuracy < 2.67716785 Ry iteration # 92 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3712.1 secs total energy = -3229.49014984 Ry estimated scf accuracy < 2.25233984 Ry iteration # 93 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3728.3 secs total energy = -3229.58465226 Ry estimated scf accuracy < 1.78151456 Ry iteration # 94 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3747.4 secs total energy = -3229.45157181 Ry estimated scf accuracy < 2.71701614 Ry iteration # 95 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3763.0 secs total energy = -3229.44110859 Ry estimated scf accuracy < 2.74752930 Ry iteration # 96 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3778.6 secs total energy = -3229.46098548 Ry estimated scf accuracy < 2.53373698 Ry iteration # 97 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3794.4 secs total energy = -3229.44051256 Ry estimated scf accuracy < 2.57706503 Ry iteration # 98 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3809.8 secs total energy = -3229.45983366 Ry estimated scf accuracy < 2.61847114 Ry iteration # 99 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3825.8 secs total energy = -3229.45895393 Ry estimated scf accuracy < 2.34084622 Ry iteration #100 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3841.9 secs total energy = -3229.45948060 Ry estimated scf accuracy < 2.58913227 Ry iteration #101 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3857.2 secs total energy = -3229.47739770 Ry estimated scf accuracy < 2.67706054 Ry iteration #102 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3873.1 secs total energy = -3229.49036638 Ry estimated scf accuracy < 2.25049731 Ry iteration #103 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3894.7 secs total energy = -3229.58463059 Ry estimated scf accuracy < 1.78079136 Ry iteration #104 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3912.1 secs total energy = -3229.45160686 Ry estimated scf accuracy < 2.71370794 Ry iteration #105 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3934.8 secs total energy = -3229.44130743 Ry estimated scf accuracy < 2.74733584 Ry iteration #106 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3954.7 secs total energy = -3229.46112432 Ry estimated scf accuracy < 2.53338031 Ry iteration #107 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3970.7 secs total energy = -3229.44067024 Ry estimated scf accuracy < 2.57668719 Ry iteration #108 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 3987.0 secs total energy = -3229.45969448 Ry estimated scf accuracy < 2.61851128 Ry iteration #109 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4011.2 secs total energy = -3229.45900462 Ry estimated scf accuracy < 2.34107892 Ry iteration #110 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4027.0 secs total energy = -3229.45936087 Ry estimated scf accuracy < 2.58903964 Ry iteration #111 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4043.2 secs total energy = -3229.47735851 Ry estimated scf accuracy < 2.67720893 Ry iteration #112 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4061.4 secs total energy = -3229.49047608 Ry estimated scf accuracy < 2.24987372 Ry iteration #113 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4077.2 secs total energy = -3229.58460297 Ry estimated scf accuracy < 1.78030535 Ry iteration #114 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4094.8 secs total energy = -3229.45115395 Ry estimated scf accuracy < 2.71650762 Ry iteration #115 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4110.3 secs total energy = -3229.44141053 Ry estimated scf accuracy < 2.74681497 Ry iteration #116 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4128.4 secs total energy = -3229.46123241 Ry estimated scf accuracy < 2.53249289 Ry iteration #117 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4145.0 secs total energy = -3229.44076309 Ry estimated scf accuracy < 2.57620742 Ry iteration #118 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4160.6 secs total energy = -3229.45962397 Ry estimated scf accuracy < 2.61859082 Ry iteration #119 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4176.6 secs total energy = -3229.45904525 Ry estimated scf accuracy < 2.34121657 Ry iteration #120 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4195.1 secs total energy = -3229.45935576 Ry estimated scf accuracy < 2.58845321 Ry iteration #121 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4212.7 secs total energy = -3229.47739122 Ry estimated scf accuracy < 2.67697139 Ry iteration #122 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4237.5 secs total energy = -3229.49056935 Ry estimated scf accuracy < 2.24881948 Ry iteration #123 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4253.7 secs total energy = -3229.58456080 Ry estimated scf accuracy < 1.78055660 Ry iteration #124 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4269.6 secs total energy = -3229.45131945 Ry estimated scf accuracy < 2.71379829 Ry iteration #125 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4285.5 secs total energy = -3229.44145944 Ry estimated scf accuracy < 2.74711754 Ry iteration #126 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4301.9 secs total energy = -3229.46125182 Ry estimated scf accuracy < 2.53240567 Ry iteration #127 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4320.5 secs total energy = -3229.44079736 Ry estimated scf accuracy < 2.57565416 Ry iteration #128 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4346.3 secs total energy = -3229.45961114 Ry estimated scf accuracy < 2.61834567 Ry iteration #129 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4362.5 secs total energy = -3229.45910013 Ry estimated scf accuracy < 2.34096617 Ry iteration #130 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4379.2 secs total energy = -3229.45935893 Ry estimated scf accuracy < 2.58820964 Ry iteration #131 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4429.2 secs total energy = -3229.47741180 Ry estimated scf accuracy < 2.67684237 Ry iteration #132 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4455.4 secs total energy = -3229.49063500 Ry estimated scf accuracy < 2.24858709 Ry iteration #133 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4481.3 secs total energy = -3229.58458818 Ry estimated scf accuracy < 1.77893310 Ry iteration #134 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4537.0 secs total energy = -3229.45100788 Ry estimated scf accuracy < 2.71658819 Ry iteration #135 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4564.0 secs total energy = -3229.44150441 Ry estimated scf accuracy < 2.74648653 Ry iteration #136 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4616.5 secs total energy = -3229.46125970 Ry estimated scf accuracy < 2.53242938 Ry iteration #137 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 4726.1 secs total energy = -3229.44082230 Ry estimated scf accuracy < 2.57568735 Ry iteration #138 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4810.7 secs total energy = -3229.45960106 Ry estimated scf accuracy < 2.61801164 Ry iteration #139 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 4947.4 secs total energy = -3229.45913106 Ry estimated scf accuracy < 2.34091019 Ry iteration #140 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5069.1 secs total energy = -3229.45936025 Ry estimated scf accuracy < 2.58827518 Ry iteration #141 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5192.6 secs total energy = -3229.47743038 Ry estimated scf accuracy < 2.67674599 Ry iteration #142 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5273.8 secs total energy = -3229.49063206 Ry estimated scf accuracy < 2.24856675 Ry iteration #143 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5303.5 secs total energy = -3229.58455531 Ry estimated scf accuracy < 1.77929185 Ry iteration #144 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5351.8 secs total energy = -3229.45128545 Ry estimated scf accuracy < 2.71407984 Ry iteration #145 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5455.6 secs total energy = -3229.44152817 Ry estimated scf accuracy < 2.74705923 Ry iteration #146 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5519.8 secs total energy = -3229.46126634 Ry estimated scf accuracy < 2.53254003 Ry iteration #147 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5535.7 secs total energy = -3229.44085051 Ry estimated scf accuracy < 2.57502329 Ry iteration #148 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5552.9 secs total energy = -3229.45957185 Ry estimated scf accuracy < 2.61791560 Ry iteration #149 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5568.5 secs total energy = -3229.45917116 Ry estimated scf accuracy < 2.34054036 Ry iteration #150 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5584.2 secs total energy = -3229.45936496 Ry estimated scf accuracy < 2.58798935 Ry iteration #151 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5600.1 secs total energy = -3229.47744734 Ry estimated scf accuracy < 2.67656183 Ry iteration #152 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5617.8 secs total energy = -3229.49063463 Ry estimated scf accuracy < 2.24843734 Ry iteration #153 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5633.6 secs total energy = -3229.58453530 Ry estimated scf accuracy < 1.78042110 Ry iteration #154 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5649.7 secs total energy = -3229.45098355 Ry estimated scf accuracy < 2.71669008 Ry iteration #155 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5675.9 secs total energy = -3229.44152289 Ry estimated scf accuracy < 2.74668873 Ry iteration #156 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5692.9 secs total energy = -3229.46127520 Ry estimated scf accuracy < 2.53241734 Ry iteration #157 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 5709.0 secs total energy = -3229.44081529 Ry estimated scf accuracy < 2.57517248 Ry iteration #158 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5724.5 secs total energy = -3229.45954933 Ry estimated scf accuracy < 2.61831019 Ry iteration #159 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5740.7 secs total energy = -3229.45914746 Ry estimated scf accuracy < 2.34072529 Ry iteration #160 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5756.4 secs total energy = -3229.45935021 Ry estimated scf accuracy < 2.58823572 Ry iteration #161 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5771.9 secs total energy = -3229.47743030 Ry estimated scf accuracy < 2.67672418 Ry iteration #162 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5787.4 secs total energy = -3229.49062927 Ry estimated scf accuracy < 2.24847217 Ry iteration #163 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 5803.6 secs total energy = -3229.58453570 Ry estimated scf accuracy < 1.78087877 Ry iteration #164 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5819.9 secs total energy = -3229.45125851 Ry estimated scf accuracy < 2.71367174 Ry iteration #165 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5837.7 secs total energy = -3229.44153702 Ry estimated scf accuracy < 2.74708828 Ry iteration #166 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5855.2 secs total energy = -3229.46126774 Ry estimated scf accuracy < 2.53247748 Ry iteration #167 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 5874.0 secs total energy = -3229.44080625 Ry estimated scf accuracy < 2.57507577 Ry iteration #168 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5890.2 secs total energy = -3229.45955070 Ry estimated scf accuracy < 2.61826779 Ry iteration #169 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5905.9 secs total energy = -3229.45915843 Ry estimated scf accuracy < 2.34072005 Ry iteration #170 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5921.8 secs total energy = -3229.45934473 Ry estimated scf accuracy < 2.58809161 Ry iteration #171 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5937.2 secs total energy = -3229.47742294 Ry estimated scf accuracy < 2.67671151 Ry iteration #172 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5957.2 secs total energy = -3229.49064207 Ry estimated scf accuracy < 2.24854112 Ry iteration #173 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 5974.3 secs total energy = -3229.58454051 Ry estimated scf accuracy < 1.78070561 Ry iteration #174 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5991.4 secs total energy = -3229.45093389 Ry estimated scf accuracy < 2.71684828 Ry iteration #175 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6010.0 secs total energy = -3229.44154189 Ry estimated scf accuracy < 2.74625235 Ry iteration #176 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6025.7 secs total energy = -3229.46128222 Ry estimated scf accuracy < 2.53241205 Ry iteration #177 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6041.7 secs total energy = -3229.44078940 Ry estimated scf accuracy < 2.57512337 Ry iteration #178 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6057.3 secs total energy = -3229.45957294 Ry estimated scf accuracy < 2.61831040 Ry iteration #179 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6073.1 secs total energy = -3229.45913419 Ry estimated scf accuracy < 2.34076956 Ry iteration #180 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6089.2 secs total energy = -3229.45934122 Ry estimated scf accuracy < 2.58853631 Ry iteration #181 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6105.3 secs total energy = -3229.47742773 Ry estimated scf accuracy < 2.67682276 Ry iteration #182 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6122.6 secs total energy = -3229.49064069 Ry estimated scf accuracy < 2.24864771 Ry iteration #183 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6142.4 secs total energy = -3229.58456296 Ry estimated scf accuracy < 1.77980304 Ry iteration #184 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6159.8 secs total energy = -3229.45124690 Ry estimated scf accuracy < 2.71380554 Ry iteration #185 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6177.1 secs total energy = -3229.44154187 Ry estimated scf accuracy < 2.74693733 Ry iteration #186 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6194.3 secs total energy = -3229.46126611 Ry estimated scf accuracy < 2.53240837 Ry iteration #187 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6211.9 secs total energy = -3229.44080078 Ry estimated scf accuracy < 2.57516116 Ry iteration #188 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6230.5 secs total energy = -3229.45956231 Ry estimated scf accuracy < 2.61808436 Ry iteration #189 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6247.8 secs total energy = -3229.45915873 Ry estimated scf accuracy < 2.34074538 Ry iteration #190 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6265.1 secs total energy = -3229.45935690 Ry estimated scf accuracy < 2.58807103 Ry iteration #191 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6282.5 secs total energy = -3229.47743346 Ry estimated scf accuracy < 2.67669224 Ry iteration #192 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6299.5 secs total energy = -3229.49065577 Ry estimated scf accuracy < 2.24840910 Ry iteration #193 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6316.6 secs total energy = -3229.58455496 Ry estimated scf accuracy < 1.77987791 Ry iteration #194 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6341.5 secs total energy = -3229.45096403 Ry estimated scf accuracy < 2.71667566 Ry iteration #195 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6357.7 secs total energy = -3229.44153796 Ry estimated scf accuracy < 2.74639418 Ry iteration #196 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6373.6 secs total energy = -3229.46127132 Ry estimated scf accuracy < 2.53250517 Ry iteration #197 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6389.5 secs total energy = -3229.44079941 Ry estimated scf accuracy < 2.57517943 Ry iteration #198 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6405.1 secs total energy = -3229.45956260 Ry estimated scf accuracy < 2.61811081 Ry iteration #199 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6420.8 secs total energy = -3229.45916668 Ry estimated scf accuracy < 2.34068904 Ry iteration #200 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6436.8 secs total energy = -3229.45935636 Ry estimated scf accuracy < 2.58811036 Ry iteration #201 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6452.4 secs total energy = -3229.47744182 Ry estimated scf accuracy < 2.67665824 Ry iteration #202 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6468.0 secs total energy = -3229.49064965 Ry estimated scf accuracy < 2.24830091 Ry iteration #203 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6484.5 secs total energy = -3229.58454025 Ry estimated scf accuracy < 1.78052306 Ry iteration #204 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6500.3 secs total energy = -3229.45124742 Ry estimated scf accuracy < 2.71355956 Ry iteration #205 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6516.6 secs total energy = -3229.44155983 Ry estimated scf accuracy < 2.74667740 Ry iteration #206 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6532.4 secs total energy = -3229.46128231 Ry estimated scf accuracy < 2.53236891 Ry iteration #207 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6548.9 secs total energy = -3229.44079929 Ry estimated scf accuracy < 2.57508077 Ry iteration #208 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6565.7 secs total energy = -3229.45955491 Ry estimated scf accuracy < 2.61828004 Ry iteration #209 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6589.5 secs total energy = -3229.45917017 Ry estimated scf accuracy < 2.34068413 Ry iteration #210 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6605.3 secs total energy = -3229.45934339 Ry estimated scf accuracy < 2.58806003 Ry iteration #211 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6620.9 secs total energy = -3229.47742713 Ry estimated scf accuracy < 2.67671017 Ry iteration #212 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6636.3 secs total energy = -3229.49065834 Ry estimated scf accuracy < 2.24835801 Ry iteration #213 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6652.3 secs total energy = -3229.58453094 Ry estimated scf accuracy < 1.78052664 Ry iteration #214 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6668.1 secs total energy = -3229.45093625 Ry estimated scf accuracy < 2.71676106 Ry iteration #215 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6683.9 secs total energy = -3229.44154905 Ry estimated scf accuracy < 2.74621565 Ry iteration #216 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6699.6 secs total energy = -3229.46127457 Ry estimated scf accuracy < 2.53269571 Ry iteration #217 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6715.4 secs total energy = -3229.44079825 Ry estimated scf accuracy < 2.57506115 Ry iteration #218 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6730.9 secs total energy = -3229.45957365 Ry estimated scf accuracy < 2.61833055 Ry iteration #219 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6748.8 secs total energy = -3229.45914773 Ry estimated scf accuracy < 2.34066175 Ry iteration #220 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6764.4 secs total energy = -3229.45934817 Ry estimated scf accuracy < 2.58846676 Ry iteration #221 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6779.9 secs total energy = -3229.47743321 Ry estimated scf accuracy < 2.67677899 Ry iteration #222 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6796.7 secs total energy = -3229.49064039 Ry estimated scf accuracy < 2.24857072 Ry iteration #223 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6814.7 secs total energy = -3229.58453415 Ry estimated scf accuracy < 1.78003453 Ry iteration #224 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6834.4 secs total energy = -3229.45124054 Ry estimated scf accuracy < 2.71371771 Ry iteration #225 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6849.9 secs total energy = -3229.44154018 Ry estimated scf accuracy < 2.74689986 Ry iteration #226 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6865.8 secs total energy = -3229.46127762 Ry estimated scf accuracy < 2.53235318 Ry iteration #227 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6881.7 secs total energy = -3229.44079612 Ry estimated scf accuracy < 2.57509403 Ry iteration #228 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6897.3 secs total energy = -3229.45956910 Ry estimated scf accuracy < 2.61810405 Ry iteration #229 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6913.3 secs total energy = -3229.45915692 Ry estimated scf accuracy < 2.34096350 Ry iteration #230 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6930.4 secs total energy = -3229.45936160 Ry estimated scf accuracy < 2.58802756 Ry iteration #231 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6948.4 secs total energy = -3229.47744141 Ry estimated scf accuracy < 2.67671705 Ry iteration #232 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 6965.5 secs total energy = -3229.49065532 Ry estimated scf accuracy < 2.24838513 Ry iteration #233 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 6988.5 secs total energy = -3229.58454906 Ry estimated scf accuracy < 1.77986284 Ry iteration #234 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7004.3 secs total energy = -3229.45094319 Ry estimated scf accuracy < 2.71640122 Ry iteration #235 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7022.7 secs total energy = -3229.44155345 Ry estimated scf accuracy < 2.74626673 Ry iteration #236 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7038.9 secs total energy = -3229.46128453 Ry estimated scf accuracy < 2.53254351 Ry iteration #237 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7055.8 secs total energy = -3229.44080355 Ry estimated scf accuracy < 2.57517641 Ry iteration #238 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7074.6 secs total energy = -3229.45957658 Ry estimated scf accuracy < 2.61811099 Ry iteration #239 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7092.6 secs total energy = -3229.45917300 Ry estimated scf accuracy < 2.34082787 Ry iteration #240 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7112.6 secs total energy = -3229.45936166 Ry estimated scf accuracy < 2.58817990 Ry iteration #241 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7137.6 secs total energy = -3229.47744329 Ry estimated scf accuracy < 2.67672975 Ry iteration #242 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7155.6 secs total energy = -3229.49065703 Ry estimated scf accuracy < 2.24823265 Ry iteration #243 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7173.5 secs total energy = -3229.58453107 Ry estimated scf accuracy < 1.77995386 Ry iteration #244 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7192.4 secs total energy = -3229.45120971 Ry estimated scf accuracy < 2.71380532 Ry iteration #245 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7208.8 secs total energy = -3229.44154481 Ry estimated scf accuracy < 2.74688534 Ry iteration #246 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7225.1 secs total energy = -3229.46128826 Ry estimated scf accuracy < 2.53221289 Ry iteration #247 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7242.5 secs total energy = -3229.44079024 Ry estimated scf accuracy < 2.57507071 Ry iteration #248 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7259.2 secs total energy = -3229.45957431 Ry estimated scf accuracy < 2.61858311 Ry iteration #249 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7275.4 secs total energy = -3229.45917290 Ry estimated scf accuracy < 2.34097481 Ry iteration #250 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7291.4 secs total energy = -3229.45935305 Ry estimated scf accuracy < 2.58810925 Ry iteration #251 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7309.3 secs total energy = -3229.47743598 Ry estimated scf accuracy < 2.67676415 Ry iteration #252 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7327.7 secs total energy = -3229.49066695 Ry estimated scf accuracy < 2.24834118 Ry iteration #253 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7344.4 secs total energy = -3229.58454332 Ry estimated scf accuracy < 1.77925782 Ry iteration #254 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7363.5 secs total energy = -3229.45095071 Ry estimated scf accuracy < 2.71665350 Ry iteration #255 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7380.6 secs total energy = -3229.44155930 Ry estimated scf accuracy < 2.74655311 Ry iteration #256 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7401.8 secs total energy = -3229.46127519 Ry estimated scf accuracy < 2.53225060 Ry iteration #257 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7418.9 secs total energy = -3229.44080434 Ry estimated scf accuracy < 2.57570090 Ry iteration #258 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7434.4 secs total energy = -3229.45958766 Ry estimated scf accuracy < 2.61810266 Ry iteration #259 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7451.2 secs total energy = -3229.45917997 Ry estimated scf accuracy < 2.34081925 Ry iteration #260 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7469.7 secs total energy = -3229.45936590 Ry estimated scf accuracy < 2.58815300 Ry iteration #261 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7485.8 secs total energy = -3229.47745365 Ry estimated scf accuracy < 2.67667645 Ry iteration #262 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7502.3 secs total energy = -3229.49065667 Ry estimated scf accuracy < 2.24805576 Ry iteration #263 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7519.0 secs total energy = -3229.58452274 Ry estimated scf accuracy < 1.78013116 Ry iteration #264 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7544.4 secs total energy = -3229.45124291 Ry estimated scf accuracy < 2.71384957 Ry iteration #265 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7559.8 secs total energy = -3229.44154950 Ry estimated scf accuracy < 2.74702011 Ry iteration #266 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7575.7 secs total energy = -3229.46126883 Ry estimated scf accuracy < 2.53248212 Ry iteration #267 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7592.1 secs total energy = -3229.44082275 Ry estimated scf accuracy < 2.57501725 Ry iteration #268 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7607.8 secs total energy = -3229.45957048 Ry estimated scf accuracy < 2.61807875 Ry iteration #269 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7624.0 secs total energy = -3229.45918643 Ry estimated scf accuracy < 2.34071144 Ry iteration #270 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7639.4 secs total energy = -3229.45935884 Ry estimated scf accuracy < 2.58801465 Ry iteration #271 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7660.7 secs total energy = -3229.47743584 Ry estimated scf accuracy < 2.67666684 Ry iteration #272 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7676.6 secs total energy = -3229.49065272 Ry estimated scf accuracy < 2.24829941 Ry iteration #273 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7692.8 secs total energy = -3229.58451999 Ry estimated scf accuracy < 1.78034601 Ry iteration #274 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7709.5 secs total energy = -3229.45094200 Ry estimated scf accuracy < 2.71668712 Ry iteration #275 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7732.7 secs total energy = -3229.44154034 Ry estimated scf accuracy < 2.74656386 Ry iteration #276 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7751.9 secs total energy = -3229.46126989 Ry estimated scf accuracy < 2.53254194 Ry iteration #277 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7770.5 secs total energy = -3229.44080098 Ry estimated scf accuracy < 2.57515417 Ry iteration #278 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7787.3 secs total energy = -3229.45957612 Ry estimated scf accuracy < 2.61825698 Ry iteration #279 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7808.5 secs total energy = -3229.45921013 Ry estimated scf accuracy < 2.34002462 Ry iteration #280 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7824.3 secs total energy = -3229.45935738 Ry estimated scf accuracy < 2.58801304 Ry iteration #281 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7842.5 secs total energy = -3229.47743202 Ry estimated scf accuracy < 2.67673240 Ry iteration #282 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7858.3 secs total energy = -3229.49067434 Ry estimated scf accuracy < 2.24772290 Ry iteration #283 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 7876.7 secs total energy = -3229.58452337 Ry estimated scf accuracy < 1.78021492 Ry iteration #284 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7892.9 secs total energy = -3229.45123290 Ry estimated scf accuracy < 2.71392956 Ry iteration #285 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7909.5 secs total energy = -3229.44155652 Ry estimated scf accuracy < 2.74653326 Ry iteration #286 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7932.6 secs total energy = -3229.46127807 Ry estimated scf accuracy < 2.53242615 Ry iteration #287 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7948.7 secs total energy = -3229.44081316 Ry estimated scf accuracy < 2.57502756 Ry iteration #288 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7964.4 secs total energy = -3229.45958439 Ry estimated scf accuracy < 2.61787551 Ry iteration #289 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 7985.2 secs total energy = -3229.45917425 Ry estimated scf accuracy < 2.34055965 Ry iteration #290 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8001.7 secs total energy = -3229.45935378 Ry estimated scf accuracy < 2.58846866 Ry iteration #291 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8019.8 secs total energy = -3229.47742435 Ry estimated scf accuracy < 2.67636170 Ry iteration #292 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8035.5 secs total energy = -3229.49065106 Ry estimated scf accuracy < 2.24859845 Ry iteration #293 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8052.8 secs total energy = -3229.58453012 Ry estimated scf accuracy < 1.78021447 Ry iteration #294 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8071.7 secs total energy = -3229.45094427 Ry estimated scf accuracy < 2.71671543 Ry iteration #295 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8087.3 secs total energy = -3229.44153074 Ry estimated scf accuracy < 2.74645132 Ry iteration #296 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8103.0 secs total energy = -3229.46126547 Ry estimated scf accuracy < 2.53264435 Ry iteration #297 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8118.8 secs total energy = -3229.44080385 Ry estimated scf accuracy < 2.57512354 Ry iteration #298 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8134.6 secs total energy = -3229.45957264 Ry estimated scf accuracy < 2.61820664 Ry iteration #299 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8150.9 secs total energy = -3229.45915350 Ry estimated scf accuracy < 2.34057210 Ry iteration #300 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8174.8 secs total energy = -3229.45936385 Ry estimated scf accuracy < 2.58845003 Ry iteration #301 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8200.0 secs total energy = -3229.47742473 Ry estimated scf accuracy < 2.67682656 Ry iteration #302 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8215.8 secs total energy = -3229.49066629 Ry estimated scf accuracy < 2.24811310 Ry iteration #303 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8232.2 secs total energy = -3229.58454442 Ry estimated scf accuracy < 1.77994650 Ry iteration #304 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8248.4 secs total energy = -3229.45121450 Ry estimated scf accuracy < 2.71370676 Ry iteration #305 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8264.9 secs total energy = -3229.44153153 Ry estimated scf accuracy < 2.74686105 Ry iteration #306 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8283.4 secs total energy = -3229.46128212 Ry estimated scf accuracy < 2.53223011 Ry iteration #307 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8302.3 secs total energy = -3229.44079555 Ry estimated scf accuracy < 2.57507431 Ry iteration #308 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8326.8 secs total energy = -3229.45957221 Ry estimated scf accuracy < 2.61806988 Ry iteration #309 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8342.4 secs total energy = -3229.45915462 Ry estimated scf accuracy < 2.34085408 Ry iteration #310 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8358.1 secs total energy = -3229.45938105 Ry estimated scf accuracy < 2.58801760 Ry iteration #311 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8373.4 secs total energy = -3229.47742415 Ry estimated scf accuracy < 2.67641878 Ry iteration #312 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8388.9 secs total energy = -3229.49067652 Ry estimated scf accuracy < 2.24858888 Ry iteration #313 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8404.7 secs total energy = -3229.58453822 Ry estimated scf accuracy < 1.77973525 Ry iteration #314 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8420.4 secs total energy = -3229.45093522 Ry estimated scf accuracy < 2.71704279 Ry iteration #315 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8436.2 secs total energy = -3229.44154702 Ry estimated scf accuracy < 2.74656736 Ry iteration #316 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8454.8 secs total energy = -3229.46127777 Ry estimated scf accuracy < 2.53237656 Ry iteration #317 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8470.7 secs total energy = -3229.44082051 Ry estimated scf accuracy < 2.57496584 Ry iteration #318 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8488.6 secs total energy = -3229.45960116 Ry estimated scf accuracy < 2.61769234 Ry iteration #319 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8504.5 secs total energy = -3229.45917658 Ry estimated scf accuracy < 2.34053945 Ry iteration #320 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8520.2 secs total energy = -3229.45937761 Ry estimated scf accuracy < 2.58834374 Ry iteration #321 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8542.7 secs total energy = -3229.47743430 Ry estimated scf accuracy < 2.67676723 Ry iteration #322 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8559.0 secs total energy = -3229.49065955 Ry estimated scf accuracy < 2.24826270 Ry iteration #323 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8575.6 secs total energy = -3229.58453681 Ry estimated scf accuracy < 1.78007585 Ry iteration #324 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8601.8 secs total energy = -3229.45123016 Ry estimated scf accuracy < 2.71369400 Ry iteration #325 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8619.4 secs total energy = -3229.44154483 Ry estimated scf accuracy < 2.74693282 Ry iteration #326 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8635.7 secs total energy = -3229.46126891 Ry estimated scf accuracy < 2.53241517 Ry iteration #327 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8662.4 secs total energy = -3229.44080000 Ry estimated scf accuracy < 2.57508336 Ry iteration #328 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8680.6 secs total energy = -3229.45955653 Ry estimated scf accuracy < 2.61814517 Ry iteration #329 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8696.6 secs total energy = -3229.45916070 Ry estimated scf accuracy < 2.34084963 Ry iteration #330 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8713.6 secs total energy = -3229.45937221 Ry estimated scf accuracy < 2.58802524 Ry iteration #331 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8734.9 secs total energy = -3229.47742359 Ry estimated scf accuracy < 2.67634200 Ry iteration #332 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8750.4 secs total energy = -3229.49066296 Ry estimated scf accuracy < 2.24868651 Ry iteration #333 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8767.7 secs total energy = -3229.58452870 Ry estimated scf accuracy < 1.78037336 Ry iteration #334 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8784.6 secs total energy = -3229.45094436 Ry estimated scf accuracy < 2.71681681 Ry iteration #335 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8800.8 secs total energy = -3229.44154338 Ry estimated scf accuracy < 2.74658533 Ry iteration #336 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8817.9 secs total energy = -3229.46127018 Ry estimated scf accuracy < 2.53248079 Ry iteration #337 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8835.2 secs total energy = -3229.44080611 Ry estimated scf accuracy < 2.57505699 Ry iteration #338 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8851.0 secs total energy = -3229.45957484 Ry estimated scf accuracy < 2.61804023 Ry iteration #339 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8875.1 secs total energy = -3229.45922440 Ry estimated scf accuracy < 2.33957082 Ry iteration #340 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8892.7 secs total energy = -3229.45937652 Ry estimated scf accuracy < 2.58823012 Ry iteration #341 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8910.3 secs total energy = -3229.47742403 Ry estimated scf accuracy < 2.67675984 Ry iteration #342 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8927.0 secs total energy = -3229.49066073 Ry estimated scf accuracy < 2.24810774 Ry iteration #343 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8944.6 secs total energy = -3229.58453865 Ry estimated scf accuracy < 1.78031787 Ry iteration #344 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8961.0 secs total energy = -3229.45094556 Ry estimated scf accuracy < 2.71659884 Ry iteration #345 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8978.2 secs total energy = -3229.44154333 Ry estimated scf accuracy < 2.74657490 Ry iteration #346 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8997.0 secs total energy = -3229.46127943 Ry estimated scf accuracy < 2.53243528 Ry iteration #347 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9017.1 secs total energy = -3229.44079849 Ry estimated scf accuracy < 2.57518009 Ry iteration #348 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9035.7 secs total energy = -3229.45955869 Ry estimated scf accuracy < 2.61812946 Ry iteration #349 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9052.7 secs total energy = -3229.45921301 Ry estimated scf accuracy < 2.33984570 Ry iteration #350 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9069.0 secs total energy = -3229.45939392 Ry estimated scf accuracy < 2.58798406 Ry iteration #351 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9086.2 secs total energy = -3229.47741474 Ry estimated scf accuracy < 2.67639457 Ry iteration #352 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9102.2 secs total energy = -3229.49067473 Ry estimated scf accuracy < 2.24794706 Ry iteration #353 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9117.9 secs total energy = -3229.58454514 Ry estimated scf accuracy < 1.78023126 Ry iteration #354 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9142.6 secs total energy = -3229.45124246 Ry estimated scf accuracy < 2.71373488 Ry iteration #355 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9158.5 secs total energy = -3229.44155707 Ry estimated scf accuracy < 2.74667205 Ry iteration #356 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9175.7 secs total energy = -3229.46128627 Ry estimated scf accuracy < 2.53251179 Ry iteration #357 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9194.7 secs total energy = -3229.44080820 Ry estimated scf accuracy < 2.57508301 Ry iteration #358 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9210.8 secs total energy = -3229.45956992 Ry estimated scf accuracy < 2.61798487 Ry iteration #359 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9226.8 secs total energy = -3229.45923275 Ry estimated scf accuracy < 2.33974379 Ry iteration #360 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9243.4 secs total energy = -3229.45938288 Ry estimated scf accuracy < 2.58779644 Ry iteration #361 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9259.4 secs total energy = -3229.47740395 Ry estimated scf accuracy < 2.67639482 Ry iteration #362 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9278.3 secs total energy = -3229.49068577 Ry estimated scf accuracy < 2.24787776 Ry iteration #363 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9297.2 secs total energy = -3229.58455264 Ry estimated scf accuracy < 1.77974514 Ry iteration #364 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9312.9 secs total energy = -3229.45095866 Ry estimated scf accuracy < 2.71661520 Ry iteration #365 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9331.1 secs total energy = -3229.44155530 Ry estimated scf accuracy < 2.74626617 Ry iteration #366 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9347.1 secs total energy = -3229.46129584 Ry estimated scf accuracy < 2.53219506 Ry iteration #367 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9363.5 secs total energy = -3229.44081194 Ry estimated scf accuracy < 2.57508395 Ry iteration #368 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9379.2 secs total energy = -3229.45956986 Ry estimated scf accuracy < 2.61826975 Ry iteration #369 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9403.0 secs total energy = -3229.45922836 Ry estimated scf accuracy < 2.33974208 Ry iteration #370 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9421.9 secs total energy = -3229.45938676 Ry estimated scf accuracy < 2.58798251 Ry iteration #371 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9437.5 secs total energy = -3229.47741051 Ry estimated scf accuracy < 2.67642166 Ry iteration #372 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9453.1 secs total energy = -3229.49068302 Ry estimated scf accuracy < 2.24772855 Ry iteration #373 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9468.9 secs total energy = -3229.58454354 Ry estimated scf accuracy < 1.78025063 Ry iteration #374 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9485.7 secs total energy = -3229.45124824 Ry estimated scf accuracy < 2.71348441 Ry iteration #375 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9501.3 secs total energy = -3229.44156255 Ry estimated scf accuracy < 2.74684128 Ry iteration #376 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9517.5 secs total energy = -3229.46128925 Ry estimated scf accuracy < 2.53251219 Ry iteration #377 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9539.0 secs total energy = -3229.44081658 Ry estimated scf accuracy < 2.57503084 Ry iteration #378 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9554.4 secs total energy = -3229.45958217 Ry estimated scf accuracy < 2.61795812 Ry iteration #379 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9570.0 secs total energy = -3229.45924067 Ry estimated scf accuracy < 2.33966231 Ry iteration #380 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9585.6 secs total energy = -3229.45939205 Ry estimated scf accuracy < 2.58783359 Ry iteration #381 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9601.2 secs total energy = -3229.47740420 Ry estimated scf accuracy < 2.67644203 Ry iteration #382 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9616.9 secs total energy = -3229.49068197 Ry estimated scf accuracy < 2.24785824 Ry iteration #383 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9634.7 secs total energy = -3229.58454160 Ry estimated scf accuracy < 1.77990024 Ry iteration #384 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9652.9 secs total energy = -3229.45095213 Ry estimated scf accuracy < 2.71661659 Ry iteration #385 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9669.3 secs total energy = -3229.44157687 Ry estimated scf accuracy < 2.74629456 Ry iteration #386 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9690.4 secs total energy = -3229.46130879 Ry estimated scf accuracy < 2.53211828 Ry iteration #387 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9712.9 secs total energy = -3229.44081450 Ry estimated scf accuracy < 2.57506025 Ry iteration #388 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9728.4 secs total energy = -3229.45959103 Ry estimated scf accuracy < 2.61797360 Ry iteration #389 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9744.0 secs total energy = -3229.45922137 Ry estimated scf accuracy < 2.33997690 Ry iteration #390 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9759.6 secs total energy = -3229.45937466 Ry estimated scf accuracy < 2.58806224 Ry iteration #391 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9776.5 secs total energy = -3229.47739679 Ry estimated scf accuracy < 2.67646180 Ry iteration #392 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9794.8 secs total energy = -3229.49065872 Ry estimated scf accuracy < 2.24823635 Ry iteration #393 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9812.6 secs total energy = -3229.58454411 Ry estimated scf accuracy < 1.77988749 Ry iteration #394 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9828.7 secs total energy = -3229.45125460 Ry estimated scf accuracy < 2.71376108 Ry iteration #395 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9844.1 secs total energy = -3229.44156341 Ry estimated scf accuracy < 2.74647019 Ry iteration #396 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9863.5 secs total energy = -3229.46127764 Ry estimated scf accuracy < 2.53257031 Ry iteration #397 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9883.0 secs total energy = -3229.44081737 Ry estimated scf accuracy < 2.57506066 Ry iteration #398 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9901.3 secs total energy = -3229.45958402 Ry estimated scf accuracy < 2.61784762 Ry iteration #399 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9924.0 secs total energy = -3229.45919041 Ry estimated scf accuracy < 2.34049630 Ry iteration #400 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9939.4 secs total energy = -3229.45935485 Ry estimated scf accuracy < 2.58809832 Ry iteration #401 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9954.9 secs total energy = -3229.47739899 Ry estimated scf accuracy < 2.67682388 Ry iteration #402 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 9970.4 secs total energy = -3229.49068173 Ry estimated scf accuracy < 2.24788514 Ry iteration #403 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 9986.6 secs total energy = -3229.58455254 Ry estimated scf accuracy < 1.77961805 Ry iteration #404 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10002.4 secs total energy = -3229.45096119 Ry estimated scf accuracy < 2.71646401 Ry iteration #405 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10018.7 secs total energy = -3229.44155843 Ry estimated scf accuracy < 2.74656460 Ry iteration #406 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10035.0 secs total energy = -3229.46129760 Ry estimated scf accuracy < 2.53222136 Ry iteration #407 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10059.0 secs total energy = -3229.44080880 Ry estimated scf accuracy < 2.57510904 Ry iteration #408 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10076.8 secs total energy = -3229.45956016 Ry estimated scf accuracy < 2.61836149 Ry iteration #409 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10092.7 secs total energy = -3229.45916413 Ry estimated scf accuracy < 2.34077347 Ry iteration #410 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10109.2 secs total energy = -3229.45936302 Ry estimated scf accuracy < 2.58819962 Ry iteration #411 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10127.5 secs total energy = -3229.47741368 Ry estimated scf accuracy < 2.67640970 Ry iteration #412 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10145.1 secs total energy = -3229.49066143 Ry estimated scf accuracy < 2.24818027 Ry iteration #413 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10161.2 secs total energy = -3229.58452414 Ry estimated scf accuracy < 1.78043343 Ry iteration #414 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10177.1 secs total energy = -3229.45094606 Ry estimated scf accuracy < 2.71664639 Ry iteration #415 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10193.6 secs total energy = -3229.44156347 Ry estimated scf accuracy < 2.74627417 Ry iteration #416 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10211.4 secs total energy = -3229.46129043 Ry estimated scf accuracy < 2.53244435 Ry iteration #417 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10230.8 secs total energy = -3229.44081119 Ry estimated scf accuracy < 2.57509861 Ry iteration #418 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10253.3 secs total energy = -3229.45958091 Ry estimated scf accuracy < 2.61813348 Ry iteration #419 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10273.7 secs total energy = -3229.45917414 Ry estimated scf accuracy < 2.34061695 Ry iteration #420 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10290.2 secs total energy = -3229.45935537 Ry estimated scf accuracy < 2.58809915 Ry iteration #421 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10306.8 secs total energy = -3229.47740589 Ry estimated scf accuracy < 2.67680189 Ry iteration #422 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10322.1 secs total energy = -3229.49066731 Ry estimated scf accuracy < 2.24794139 Ry iteration #423 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10339.3 secs total energy = -3229.58453716 Ry estimated scf accuracy < 1.78021427 Ry iteration #424 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10359.3 secs total energy = -3229.45123796 Ry estimated scf accuracy < 2.71378229 Ry iteration #425 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10387.2 secs total energy = -3229.44152193 Ry estimated scf accuracy < 2.74694247 Ry iteration #426 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10403.3 secs total energy = -3229.46128145 Ry estimated scf accuracy < 2.53216928 Ry iteration #427 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10419.0 secs total energy = -3229.44080454 Ry estimated scf accuracy < 2.57500218 Ry iteration #428 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10437.3 secs total energy = -3229.45959206 Ry estimated scf accuracy < 2.61806977 Ry iteration #429 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10453.4 secs total energy = -3229.45916504 Ry estimated scf accuracy < 2.34082539 Ry iteration #430 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10469.5 secs total energy = -3229.45935475 Ry estimated scf accuracy < 2.58809569 Ry iteration #431 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10485.5 secs total energy = -3229.47740622 Ry estimated scf accuracy < 2.67648161 Ry iteration #432 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10504.4 secs total energy = -3229.49067893 Ry estimated scf accuracy < 2.24820294 Ry iteration #433 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10522.7 secs total energy = -3229.58455895 Ry estimated scf accuracy < 1.77960698 Ry iteration #434 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10545.6 secs total energy = -3229.45094304 Ry estimated scf accuracy < 2.71657594 Ry iteration #435 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10562.4 secs total energy = -3229.44155239 Ry estimated scf accuracy < 2.74655108 Ry iteration #436 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10578.4 secs total energy = -3229.46127339 Ry estimated scf accuracy < 2.53249920 Ry iteration #437 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10594.9 secs total energy = -3229.44082068 Ry estimated scf accuracy < 2.57498240 Ry iteration #438 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10610.5 secs total energy = -3229.45960313 Ry estimated scf accuracy < 2.61788375 Ry iteration #439 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10626.2 secs total energy = -3229.45917233 Ry estimated scf accuracy < 2.34049326 Ry iteration #440 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10642.1 secs total energy = -3229.45936779 Ry estimated scf accuracy < 2.58832634 Ry iteration #441 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10657.7 secs total energy = -3229.47742269 Ry estimated scf accuracy < 2.67641053 Ry iteration #442 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10676.2 secs total energy = -3229.49064565 Ry estimated scf accuracy < 2.24842620 Ry iteration #443 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10695.0 secs total energy = -3229.58454070 Ry estimated scf accuracy < 1.78036844 Ry iteration #444 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10710.7 secs total energy = -3229.45121906 Ry estimated scf accuracy < 2.71374701 Ry iteration #445 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10726.5 secs total energy = -3229.44154702 Ry estimated scf accuracy < 2.74696379 Ry iteration #446 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10742.6 secs total energy = -3229.46127723 Ry estimated scf accuracy < 2.53232869 Ry iteration #447 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10766.2 secs total energy = -3229.44081131 Ry estimated scf accuracy < 2.57509115 Ry iteration #448 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10789.0 secs total energy = -3229.45957164 Ry estimated scf accuracy < 2.61805450 Ry iteration #449 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10804.7 secs total energy = -3229.45916703 Ry estimated scf accuracy < 2.34069937 Ry iteration #450 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10820.4 secs total energy = -3229.45936303 Ry estimated scf accuracy < 2.58803479 Ry iteration #451 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10835.8 secs total energy = -3229.47740209 Ry estimated scf accuracy < 2.67641044 Ry iteration #452 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10851.2 secs total energy = -3229.49065795 Ry estimated scf accuracy < 2.24875017 Ry iteration #453 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 10867.6 secs total energy = -3229.58455413 Ry estimated scf accuracy < 1.78000984 Ry iteration #454 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10883.7 secs total energy = -3229.45094007 Ry estimated scf accuracy < 2.71652985 Ry iteration #455 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10902.0 secs total energy = -3229.44154502 Ry estimated scf accuracy < 2.74630275 Ry iteration #456 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10918.1 secs total energy = -3229.46128176 Ry estimated scf accuracy < 2.53254823 Ry iteration #457 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10934.5 secs total energy = -3229.44080981 Ry estimated scf accuracy < 2.57513364 Ry iteration #458 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10950.4 secs total energy = -3229.45957936 Ry estimated scf accuracy < 2.61818933 Ry iteration #459 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10966.4 secs total energy = -3229.45915777 Ry estimated scf accuracy < 2.34080465 Ry iteration #460 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10989.0 secs total energy = -3229.45935417 Ry estimated scf accuracy < 2.58814494 Ry iteration #461 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11011.1 secs total energy = -3229.47741262 Ry estimated scf accuracy < 2.67682255 Ry iteration #462 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11026.6 secs total energy = -3229.49067969 Ry estimated scf accuracy < 2.24789971 Ry iteration #463 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11042.6 secs total energy = -3229.58453848 Ry estimated scf accuracy < 1.78015912 Ry iteration #464 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11058.3 secs total energy = -3229.45122173 Ry estimated scf accuracy < 2.71389902 Ry iteration #465 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11073.9 secs total energy = -3229.44155576 Ry estimated scf accuracy < 2.74655569 Ry iteration #466 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11092.9 secs total energy = -3229.46128948 Ry estimated scf accuracy < 2.53248280 Ry iteration #467 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11112.8 secs total energy = -3229.44080436 Ry estimated scf accuracy < 2.57498874 Ry iteration #468 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11136.6 secs total energy = -3229.45957566 Ry estimated scf accuracy < 2.61813843 Ry iteration #469 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11152.4 secs total energy = -3229.45922280 Ry estimated scf accuracy < 2.33976346 Ry iteration #470 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11168.4 secs total energy = -3229.45938694 Ry estimated scf accuracy < 2.58817295 Ry iteration #471 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11184.5 secs total energy = -3229.47741692 Ry estimated scf accuracy < 2.67643718 Ry iteration #472 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11210.6 secs total energy = -3229.49066983 Ry estimated scf accuracy < 2.24817332 Ry iteration #473 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11226.5 secs total energy = -3229.58454201 Ry estimated scf accuracy < 1.77975797 Ry iteration #474 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11243.4 secs total energy = -3229.45095052 Ry estimated scf accuracy < 2.71658601 Ry iteration #475 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11264.3 secs total energy = -3229.44151825 Ry estimated scf accuracy < 2.74660409 Ry iteration #476 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11280.9 secs total energy = -3229.46127528 Ry estimated scf accuracy < 2.53241388 Ry iteration #477 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11302.7 secs total energy = -3229.44080342 Ry estimated scf accuracy < 2.57519940 Ry iteration #478 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11318.5 secs total energy = -3229.45957536 Ry estimated scf accuracy < 2.61809124 Ry iteration #479 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11334.7 secs total energy = -3229.45916428 Ry estimated scf accuracy < 2.34087188 Ry iteration #480 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11356.9 secs total energy = -3229.45937972 Ry estimated scf accuracy < 2.58824977 Ry iteration #481 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11372.4 secs total energy = -3229.47740930 Ry estimated scf accuracy < 2.67647926 Ry iteration #482 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11388.0 secs total energy = -3229.49065758 Ry estimated scf accuracy < 2.24818268 Ry iteration #483 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11404.1 secs total energy = -3229.58452184 Ry estimated scf accuracy < 1.78042342 Ry iteration #484 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11420.3 secs total energy = -3229.45122530 Ry estimated scf accuracy < 2.71316523 Ry iteration #485 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11436.5 secs total energy = -3229.44154888 Ry estimated scf accuracy < 2.74669305 Ry iteration #486 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11463.6 secs total energy = -3229.46127727 Ry estimated scf accuracy < 2.53232448 Ry iteration #487 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11480.1 secs total energy = -3229.44081136 Ry estimated scf accuracy < 2.57503433 Ry iteration #488 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11498.4 secs total energy = -3229.45958062 Ry estimated scf accuracy < 2.61800483 Ry iteration #489 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11513.9 secs total energy = -3229.45924232 Ry estimated scf accuracy < 2.33983931 Ry iteration #490 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11529.6 secs total energy = -3229.45939435 Ry estimated scf accuracy < 2.58779389 Ry iteration #491 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11545.5 secs total energy = -3229.47740942 Ry estimated scf accuracy < 2.67645461 Ry iteration #492 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11565.8 secs total energy = -3229.49068609 Ry estimated scf accuracy < 2.24791492 Ry iteration #493 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11582.0 secs total energy = -3229.58454997 Ry estimated scf accuracy < 1.77983351 Ry iteration #494 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11600.2 secs total energy = -3229.45093501 Ry estimated scf accuracy < 2.71619121 Ry iteration #495 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11615.9 secs total energy = -3229.44154965 Ry estimated scf accuracy < 2.74644125 Ry iteration #496 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11631.9 secs total energy = -3229.46128369 Ry estimated scf accuracy < 2.53241755 Ry iteration #497 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11648.2 secs total energy = -3229.44082235 Ry estimated scf accuracy < 2.57508141 Ry iteration #498 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11675.4 secs total energy = -3229.45958921 Ry estimated scf accuracy < 2.61803671 Ry iteration #499 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11691.5 secs total energy = -3229.45923985 Ry estimated scf accuracy < 2.33988329 Ry iteration #500 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11706.9 secs total energy = -3229.45938294 Ry estimated scf accuracy < 2.58800160 Ry iteration #501 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11722.2 secs total energy = -3229.47740318 Ry estimated scf accuracy < 2.67645083 Ry iteration #502 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11738.7 secs total energy = -3229.49068472 Ry estimated scf accuracy < 2.24768478 Ry iteration #503 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11755.4 secs total energy = -3229.58452780 Ry estimated scf accuracy < 1.77994341 Ry iteration #504 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11774.5 secs total energy = -3229.45091851 Ry estimated scf accuracy < 2.71658045 Ry iteration #505 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11798.0 secs total energy = -3229.44156647 Ry estimated scf accuracy < 2.74625960 Ry iteration #506 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11814.0 secs total energy = -3229.46129520 Ry estimated scf accuracy < 2.53222881 Ry iteration #507 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11831.2 secs total energy = -3229.44082038 Ry estimated scf accuracy < 2.57507617 Ry iteration #508 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11848.0 secs total energy = -3229.45959796 Ry estimated scf accuracy < 2.61792644 Ry iteration #509 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11863.7 secs total energy = -3229.45924704 Ry estimated scf accuracy < 2.33976991 Ry iteration #510 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11879.2 secs total energy = -3229.45939191 Ry estimated scf accuracy < 2.58794063 Ry iteration #511 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11895.3 secs total energy = -3229.47740784 Ry estimated scf accuracy < 2.67644563 Ry iteration #512 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11912.8 secs total energy = -3229.49068954 Ry estimated scf accuracy < 2.24753742 Ry iteration #513 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 11930.2 secs total energy = -3229.58455359 Ry estimated scf accuracy < 1.77959484 Ry iteration #514 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11950.4 secs total energy = -3229.45122035 Ry estimated scf accuracy < 2.71370871 Ry iteration #515 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11967.3 secs total energy = -3229.44155250 Ry estimated scf accuracy < 2.74677739 Ry iteration #516 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 11982.8 secs total energy = -3229.46127863 Ry estimated scf accuracy < 2.53229245 Ry iteration #517 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12000.7 secs total energy = -3229.44081946 Ry estimated scf accuracy < 2.57495097 Ry iteration #518 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12019.9 secs total energy = -3229.45958814 Ry estimated scf accuracy < 2.61813779 Ry iteration #519 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12036.1 secs total energy = -3229.45924520 Ry estimated scf accuracy < 2.33978713 Ry iteration #520 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12052.0 secs total energy = -3229.45939183 Ry estimated scf accuracy < 2.58789718 Ry iteration #521 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12067.6 secs total energy = -3229.47740160 Ry estimated scf accuracy < 2.67647188 Ry iteration #522 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12083.5 secs total energy = -3229.49068811 Ry estimated scf accuracy < 2.24791529 Ry iteration #523 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12110.3 secs total energy = -3229.58456530 Ry estimated scf accuracy < 1.77944099 Ry iteration #524 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12127.2 secs total energy = -3229.45094298 Ry estimated scf accuracy < 2.71657756 Ry iteration #525 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12144.6 secs total energy = -3229.44155949 Ry estimated scf accuracy < 2.74648516 Ry iteration #526 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12160.3 secs total energy = -3229.46129118 Ry estimated scf accuracy < 2.53213033 Ry iteration #527 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12176.0 secs total energy = -3229.44082064 Ry estimated scf accuracy < 2.57505321 Ry iteration #528 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12191.8 secs total energy = -3229.45960539 Ry estimated scf accuracy < 2.61780170 Ry iteration #529 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12208.2 secs total energy = -3229.45923923 Ry estimated scf accuracy < 2.33980339 Ry iteration #530 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12226.9 secs total energy = -3229.45939080 Ry estimated scf accuracy < 2.58803154 Ry iteration #531 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12252.0 secs total energy = -3229.47740755 Ry estimated scf accuracy < 2.67645191 Ry iteration #532 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12268.6 secs total energy = -3229.49067915 Ry estimated scf accuracy < 2.24795811 Ry iteration #533 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12286.3 secs total energy = -3229.58454629 Ry estimated scf accuracy < 1.77949234 Ry iteration #534 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12303.8 secs total energy = -3229.45124271 Ry estimated scf accuracy < 2.71378610 Ry iteration #535 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12322.6 secs total energy = -3229.44157123 Ry estimated scf accuracy < 2.74656804 Ry iteration #536 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12339.4 secs total energy = -3229.46128127 Ry estimated scf accuracy < 2.53233548 Ry iteration #537 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12357.2 secs total energy = -3229.44082447 Ry estimated scf accuracy < 2.57501585 Ry iteration #538 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12372.8 secs total energy = -3229.45959008 Ry estimated scf accuracy < 2.61776024 Ry iteration #539 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12392.1 secs total energy = -3229.45924592 Ry estimated scf accuracy < 2.33964416 Ry iteration #540 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12408.5 secs total energy = -3229.45938996 Ry estimated scf accuracy < 2.58782421 Ry iteration #541 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12424.4 secs total energy = -3229.47741084 Ry estimated scf accuracy < 2.67637065 Ry iteration #542 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12440.2 secs total energy = -3229.49068543 Ry estimated scf accuracy < 2.24786623 Ry iteration #543 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12460.1 secs total energy = -3229.58455549 Ry estimated scf accuracy < 1.77961494 Ry iteration #544 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12478.1 secs total energy = -3229.45094079 Ry estimated scf accuracy < 2.71669564 Ry iteration #545 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12495.3 secs total energy = -3229.44155244 Ry estimated scf accuracy < 2.74651694 Ry iteration #546 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12512.4 secs total energy = -3229.46128906 Ry estimated scf accuracy < 2.53210720 Ry iteration #547 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12531.1 secs total energy = -3229.44080937 Ry estimated scf accuracy < 2.57510433 Ry iteration #548 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12548.9 secs total energy = -3229.45959851 Ry estimated scf accuracy < 2.61766422 Ry iteration #549 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12570.9 secs total energy = -3229.45923679 Ry estimated scf accuracy < 2.33976050 Ry iteration #550 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12589.3 secs total energy = -3229.45938958 Ry estimated scf accuracy < 2.58807302 Ry iteration #551 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12606.1 secs total energy = -3229.47740661 Ry estimated scf accuracy < 2.67648385 Ry iteration #552 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12622.8 secs total energy = -3229.49069055 Ry estimated scf accuracy < 2.24787062 Ry iteration #553 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12639.8 secs total energy = -3229.58455740 Ry estimated scf accuracy < 1.77895130 Ry iteration #554 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12656.8 secs total energy = -3229.45125967 Ry estimated scf accuracy < 2.71365471 Ry iteration #555 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12673.5 secs total energy = -3229.44157282 Ry estimated scf accuracy < 2.74679887 Ry iteration #556 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12690.3 secs total energy = -3229.46128122 Ry estimated scf accuracy < 2.53223900 Ry iteration #557 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12707.2 secs total energy = -3229.44082655 Ry estimated scf accuracy < 2.57498197 Ry iteration #558 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12723.9 secs total energy = -3229.45958361 Ry estimated scf accuracy < 2.61787536 Ry iteration #559 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12750.6 secs total energy = -3229.45924718 Ry estimated scf accuracy < 2.33976450 Ry iteration #560 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12766.7 secs total energy = -3229.45939751 Ry estimated scf accuracy < 2.58787382 Ry iteration #561 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12785.3 secs total energy = -3229.47741238 Ry estimated scf accuracy < 2.67640886 Ry iteration #562 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12800.8 secs total energy = -3229.49068976 Ry estimated scf accuracy < 2.24771494 Ry iteration #563 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12816.6 secs total energy = -3229.58455325 Ry estimated scf accuracy < 1.77922279 Ry iteration #564 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12836.2 secs total energy = -3229.45098286 Ry estimated scf accuracy < 2.71661022 Ry iteration #565 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12851.7 secs total energy = -3229.44155624 Ry estimated scf accuracy < 2.74627887 Ry iteration #566 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12870.6 secs total energy = -3229.46127873 Ry estimated scf accuracy < 2.53232502 Ry iteration #567 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12886.4 secs total energy = -3229.44082776 Ry estimated scf accuracy < 2.57509547 Ry iteration #568 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12901.9 secs total energy = -3229.45957415 Ry estimated scf accuracy < 2.61787322 Ry iteration #569 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12918.0 secs total energy = -3229.45924866 Ry estimated scf accuracy < 2.33972914 Ry iteration #570 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12941.0 secs total energy = -3229.45939526 Ry estimated scf accuracy < 2.58795332 Ry iteration #571 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12959.7 secs total energy = -3229.47741252 Ry estimated scf accuracy < 2.67642708 Ry iteration #572 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12988.2 secs total energy = -3229.49067436 Ry estimated scf accuracy < 2.24770976 Ry iteration #573 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13004.3 secs total energy = -3229.58453682 Ry estimated scf accuracy < 1.78031371 Ry iteration #574 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13020.0 secs total energy = -3229.45123787 Ry estimated scf accuracy < 2.71346103 Ry iteration #575 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13035.8 secs total energy = -3229.44157252 Ry estimated scf accuracy < 2.74656814 Ry iteration #576 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13051.6 secs total energy = -3229.46129493 Ry estimated scf accuracy < 2.53218996 Ry iteration #577 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13067.6 secs total energy = -3229.44081638 Ry estimated scf accuracy < 2.57497711 Ry iteration #578 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13083.6 secs total energy = -3229.45957137 Ry estimated scf accuracy < 2.61807496 Ry iteration #579 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13106.9 secs total energy = -3229.45924898 Ry estimated scf accuracy < 2.33972917 Ry iteration #580 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13122.7 secs total energy = -3229.45938917 Ry estimated scf accuracy < 2.58785104 Ry iteration #581 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13138.4 secs total energy = -3229.47739824 Ry estimated scf accuracy < 2.67649531 Ry iteration #582 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13154.1 secs total energy = -3229.49068932 Ry estimated scf accuracy < 2.24792952 Ry iteration #583 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13170.1 secs total energy = -3229.58455028 Ry estimated scf accuracy < 1.77969839 Ry iteration #584 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13186.0 secs total energy = -3229.45094301 Ry estimated scf accuracy < 2.71661158 Ry iteration #585 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13203.2 secs total energy = -3229.44155948 Ry estimated scf accuracy < 2.74617962 Ry iteration #586 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13221.7 secs total energy = -3229.46128582 Ry estimated scf accuracy < 2.53211205 Ry iteration #587 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13237.5 secs total energy = -3229.44080858 Ry estimated scf accuracy < 2.57507181 Ry iteration #588 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13253.1 secs total energy = -3229.45959802 Ry estimated scf accuracy < 2.61799090 Ry iteration #589 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13268.8 secs total energy = -3229.45922799 Ry estimated scf accuracy < 2.33992713 Ry iteration #590 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13284.5 secs total energy = -3229.45938335 Ry estimated scf accuracy < 2.58804149 Ry iteration #591 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13300.4 secs total energy = -3229.47740890 Ry estimated scf accuracy < 2.67649273 Ry iteration #592 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13316.3 secs total energy = -3229.49068284 Ry estimated scf accuracy < 2.24792353 Ry iteration #593 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13343.5 secs total energy = -3229.58456446 Ry estimated scf accuracy < 1.77934333 Ry iteration #594 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13359.3 secs total energy = -3229.45125568 Ry estimated scf accuracy < 2.71353566 Ry iteration #595 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13374.9 secs total energy = -3229.44155567 Ry estimated scf accuracy < 2.74684165 Ry iteration #596 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13390.6 secs total energy = -3229.46125688 Ry estimated scf accuracy < 2.53240269 Ry iteration #597 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13406.6 secs total energy = -3229.44083099 Ry estimated scf accuracy < 2.57494576 Ry iteration #598 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13422.5 secs total energy = -3229.45959031 Ry estimated scf accuracy < 2.61773950 Ry iteration #599 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13448.6 secs total energy = -3229.45926340 Ry estimated scf accuracy < 2.33954304 Ry iteration #600 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13464.3 secs total energy = -3229.45939314 Ry estimated scf accuracy < 2.58785005 Ry iteration #601 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13479.8 secs total energy = -3229.47741604 Ry estimated scf accuracy < 2.67638456 Ry iteration #602 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13495.3 secs total energy = -3229.49068144 Ry estimated scf accuracy < 2.24800827 Ry iteration #603 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13511.3 secs total energy = -3229.58455416 Ry estimated scf accuracy < 1.77978745 Ry iteration #604 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13526.9 secs total energy = -3229.45094684 Ry estimated scf accuracy < 2.71645431 Ry iteration #605 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13542.6 secs total energy = -3229.44155260 Ry estimated scf accuracy < 2.74650826 Ry iteration #606 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13559.5 secs total energy = -3229.46129000 Ry estimated scf accuracy < 2.53217491 Ry iteration #607 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13577.6 secs total energy = -3229.44082069 Ry estimated scf accuracy < 2.57503772 Ry iteration #608 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13594.3 secs total energy = -3229.45958918 Ry estimated scf accuracy < 2.61795218 Ry iteration #609 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13612.1 secs total energy = -3229.45923583 Ry estimated scf accuracy < 2.33974372 Ry iteration #610 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13629.3 secs total energy = -3229.45938740 Ry estimated scf accuracy < 2.58802748 Ry iteration #611 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13646.1 secs total energy = -3229.47740657 Ry estimated scf accuracy < 2.67648681 Ry iteration #612 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13662.3 secs total energy = -3229.49067723 Ry estimated scf accuracy < 2.24799004 Ry iteration #613 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13678.1 secs total energy = -3229.58454316 Ry estimated scf accuracy < 1.77961277 Ry iteration #614 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13693.8 secs total energy = -3229.45123205 Ry estimated scf accuracy < 2.71364185 Ry iteration #615 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13709.6 secs total energy = -3229.44157069 Ry estimated scf accuracy < 2.74661817 Ry iteration #616 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13728.5 secs total energy = -3229.46127358 Ry estimated scf accuracy < 2.53238063 Ry iteration #617 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13745.6 secs total energy = -3229.44081985 Ry estimated scf accuracy < 2.57502720 Ry iteration #618 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13763.2 secs total energy = -3229.45957960 Ry estimated scf accuracy < 2.61785502 Ry iteration #619 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13780.8 secs total energy = -3229.45924255 Ry estimated scf accuracy < 2.33978994 Ry iteration #620 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13799.5 secs total energy = -3229.45938344 Ry estimated scf accuracy < 2.58786893 Ry iteration #621 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13815.4 secs total energy = -3229.47740772 Ry estimated scf accuracy < 2.67640066 Ry iteration #622 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13838.1 secs total energy = -3229.49069214 Ry estimated scf accuracy < 2.24779705 Ry iteration #623 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13854.0 secs total energy = -3229.58456404 Ry estimated scf accuracy < 1.77943430 Ry iteration #624 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13869.7 secs total energy = -3229.45096780 Ry estimated scf accuracy < 2.71666181 Ry iteration #625 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13886.4 secs total energy = -3229.44156207 Ry estimated scf accuracy < 2.74614280 Ry iteration #626 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13903.8 secs total energy = -3229.46128053 Ry estimated scf accuracy < 2.53228792 Ry iteration #627 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13920.6 secs total energy = -3229.44082453 Ry estimated scf accuracy < 2.57503859 Ry iteration #628 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13938.7 secs total energy = -3229.45958064 Ry estimated scf accuracy < 2.61789969 Ry iteration #629 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13953.9 secs total energy = -3229.45924613 Ry estimated scf accuracy < 2.33956413 Ry iteration #630 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13969.5 secs total energy = -3229.45939328 Ry estimated scf accuracy < 2.58794433 Ry iteration #631 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13984.6 secs total energy = -3229.47741335 Ry estimated scf accuracy < 2.67642532 Ry iteration #632 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13999.9 secs total energy = -3229.49067279 Ry estimated scf accuracy < 2.24789733 Ry iteration #633 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14016.1 secs total energy = -3229.58453978 Ry estimated scf accuracy < 1.78012087 Ry iteration #634 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14032.4 secs total energy = -3229.45122475 Ry estimated scf accuracy < 2.71365401 Ry iteration #635 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14050.0 secs total energy = -3229.44155149 Ry estimated scf accuracy < 2.74685229 Ry iteration #636 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14070.0 secs total energy = -3229.46128962 Ry estimated scf accuracy < 2.53217523 Ry iteration #637 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14087.7 secs total energy = -3229.44081241 Ry estimated scf accuracy < 2.57489442 Ry iteration #638 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14105.2 secs total energy = -3229.45957412 Ry estimated scf accuracy < 2.61806781 Ry iteration #639 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14122.8 secs total energy = -3229.45922868 Ry estimated scf accuracy < 2.33977954 Ry iteration #640 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14140.0 secs total energy = -3229.45937610 Ry estimated scf accuracy < 2.58796955 Ry iteration #641 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14157.4 secs total energy = -3229.47739533 Ry estimated scf accuracy < 2.67646024 Ry iteration #642 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14176.9 secs total energy = -3229.49068131 Ry estimated scf accuracy < 2.24837431 Ry iteration #643 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14201.6 secs total energy = -3229.58456137 Ry estimated scf accuracy < 1.77928774 Ry iteration #644 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14218.8 secs total energy = -3229.45097156 Ry estimated scf accuracy < 2.71691683 Ry iteration #645 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14235.9 secs total energy = -3229.44158303 Ry estimated scf accuracy < 2.74623959 Ry iteration #646 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14252.3 secs total energy = -3229.46129251 Ry estimated scf accuracy < 2.53222297 Ry iteration #647 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14274.9 secs total energy = -3229.44083131 Ry estimated scf accuracy < 2.57499397 Ry iteration #648 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14290.7 secs total energy = -3229.45958827 Ry estimated scf accuracy < 2.61770440 Ry iteration #649 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14311.6 secs total energy = -3229.45925363 Ry estimated scf accuracy < 2.33956010 Ry iteration #650 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14327.4 secs total energy = -3229.45939053 Ry estimated scf accuracy < 2.58781638 Ry iteration #651 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14343.0 secs total energy = -3229.47742801 Ry estimated scf accuracy < 2.67665756 Ry iteration #652 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14358.5 secs total energy = -3229.49067230 Ry estimated scf accuracy < 2.24771727 Ry iteration #653 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14374.5 secs total energy = -3229.58454021 Ry estimated scf accuracy < 1.78049693 Ry iteration #654 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14393.0 secs total energy = -3229.45124534 Ry estimated scf accuracy < 2.71381348 Ry iteration #655 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14408.6 secs total energy = -3229.44155569 Ry estimated scf accuracy < 2.74661368 Ry iteration #656 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14424.2 secs total energy = -3229.46127643 Ry estimated scf accuracy < 2.53231912 Ry iteration #657 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14440.0 secs total energy = -3229.44080784 Ry estimated scf accuracy < 2.57493397 Ry iteration #658 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14455.6 secs total energy = -3229.45956914 Ry estimated scf accuracy < 2.61800902 Ry iteration #659 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14471.8 secs total energy = -3229.45922781 Ry estimated scf accuracy < 2.33967283 Ry iteration #660 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14488.0 secs total energy = -3229.45938497 Ry estimated scf accuracy < 2.58786646 Ry iteration #661 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14517.3 secs total energy = -3229.47741021 Ry estimated scf accuracy < 2.67644011 Ry iteration #662 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14532.8 secs total energy = -3229.49067796 Ry estimated scf accuracy < 2.24815813 Ry iteration #663 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14548.9 secs total energy = -3229.58456195 Ry estimated scf accuracy < 1.77970814 Ry iteration #664 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14564.6 secs total energy = -3229.45095881 Ry estimated scf accuracy < 2.71642706 Ry iteration #665 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14580.9 secs total energy = -3229.44155423 Ry estimated scf accuracy < 2.74651414 Ry iteration #666 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14596.5 secs total energy = -3229.46127174 Ry estimated scf accuracy < 2.53230570 Ry iteration #667 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14612.9 secs total energy = -3229.44081185 Ry estimated scf accuracy < 2.57514274 Ry iteration #668 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14628.4 secs total energy = -3229.45957434 Ry estimated scf accuracy < 2.61793048 Ry iteration #669 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14644.0 secs total energy = -3229.45922950 Ry estimated scf accuracy < 2.33986409 Ry iteration #670 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14661.5 secs total energy = -3229.45938364 Ry estimated scf accuracy < 2.58804766 Ry iteration #671 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14676.9 secs total energy = -3229.47741312 Ry estimated scf accuracy < 2.67643469 Ry iteration #672 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14694.8 secs total energy = -3229.49067896 Ry estimated scf accuracy < 2.24784853 Ry iteration #673 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14711.1 secs total energy = -3229.58455454 Ry estimated scf accuracy < 1.77984595 Ry iteration #674 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14732.5 secs total energy = -3229.45094022 Ry estimated scf accuracy < 2.71667915 Ry iteration #675 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14750.8 secs total energy = -3229.44155535 Ry estimated scf accuracy < 2.74652101 Ry iteration #676 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14770.5 secs total energy = -3229.46128679 Ry estimated scf accuracy < 2.53221251 Ry iteration #677 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14786.7 secs total energy = -3229.44081003 Ry estimated scf accuracy < 2.57506567 Ry iteration #678 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14802.7 secs total energy = -3229.45957399 Ry estimated scf accuracy < 2.61814899 Ry iteration #679 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14819.1 secs total energy = -3229.45922457 Ry estimated scf accuracy < 2.33990478 Ry iteration #680 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14843.6 secs total energy = -3229.45937738 Ry estimated scf accuracy < 2.58799789 Ry iteration #681 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14860.5 secs total energy = -3229.47739710 Ry estimated scf accuracy < 2.67644868 Ry iteration #682 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14877.9 secs total energy = -3229.49068081 Ry estimated scf accuracy < 2.24797536 Ry iteration #683 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14895.5 secs total energy = -3229.58454372 Ry estimated scf accuracy < 1.77969809 Ry iteration #684 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14915.3 secs total energy = -3229.45124122 Ry estimated scf accuracy < 2.71366963 Ry iteration #685 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14930.9 secs total energy = -3229.44156137 Ry estimated scf accuracy < 2.74659638 Ry iteration #686 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14947.0 secs total energy = -3229.46128103 Ry estimated scf accuracy < 2.53249763 Ry iteration #687 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14962.8 secs total energy = -3229.44081765 Ry estimated scf accuracy < 2.57507573 Ry iteration #688 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14979.9 secs total energy = -3229.45957485 Ry estimated scf accuracy < 2.61799322 Ry iteration #689 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 14996.1 secs total energy = -3229.45923394 Ry estimated scf accuracy < 2.33962505 Ry iteration #690 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15013.3 secs total energy = -3229.45937981 Ry estimated scf accuracy < 2.58790678 Ry iteration #691 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15031.1 secs total energy = -3229.47740164 Ry estimated scf accuracy < 2.67641538 Ry iteration #692 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15049.0 secs total energy = -3229.49068638 Ry estimated scf accuracy < 2.24799745 Ry iteration #693 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15069.7 secs total energy = -3229.58452920 Ry estimated scf accuracy < 1.77993731 Ry iteration #694 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15092.2 secs total energy = -3229.45096895 Ry estimated scf accuracy < 2.71670485 Ry iteration #695 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15110.5 secs total energy = -3229.44156642 Ry estimated scf accuracy < 2.74613968 Ry iteration #696 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15126.2 secs total energy = -3229.46129774 Ry estimated scf accuracy < 2.53260263 Ry iteration #697 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15141.9 secs total energy = -3229.44082577 Ry estimated scf accuracy < 2.57498501 Ry iteration #698 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15160.8 secs total energy = -3229.45958237 Ry estimated scf accuracy < 2.61786111 Ry iteration #699 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15176.4 secs total energy = -3229.45923830 Ry estimated scf accuracy < 2.33956652 Ry iteration #700 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15192.6 secs total energy = -3229.45938114 Ry estimated scf accuracy < 2.58821971 Ry iteration #701 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15208.5 secs total energy = -3229.47740883 Ry estimated scf accuracy < 2.67679588 Ry iteration #702 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15224.0 secs total energy = -3229.49066073 Ry estimated scf accuracy < 2.24791114 Ry iteration #703 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15242.9 secs total energy = -3229.58452114 Ry estimated scf accuracy < 1.78004914 Ry iteration #704 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15261.0 secs total energy = -3229.45123095 Ry estimated scf accuracy < 2.71385604 Ry iteration #705 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15285.6 secs total energy = -3229.44152430 Ry estimated scf accuracy < 2.74662796 Ry iteration #706 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15303.3 secs total energy = -3229.46128736 Ry estimated scf accuracy < 2.53215608 Ry iteration #707 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15320.4 secs total energy = -3229.44079678 Ry estimated scf accuracy < 2.57498911 Ry iteration #708 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15342.6 secs total energy = -3229.45956735 Ry estimated scf accuracy < 2.61816543 Ry iteration #709 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15359.5 secs total energy = -3229.45922124 Ry estimated scf accuracy < 2.33994701 Ry iteration #710 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15377.2 secs total energy = -3229.45939273 Ry estimated scf accuracy < 2.58791620 Ry iteration #711 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15392.8 secs total energy = -3229.47741322 Ry estimated scf accuracy < 2.67651300 Ry iteration #712 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15411.3 secs total energy = -3229.49068676 Ry estimated scf accuracy < 2.24805781 Ry iteration #713 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15427.8 secs total energy = -3229.58456512 Ry estimated scf accuracy < 1.77928448 Ry iteration #714 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15447.1 secs total energy = -3229.45095490 Ry estimated scf accuracy < 2.71624502 Ry iteration #715 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15463.7 secs total energy = -3229.44156490 Ry estimated scf accuracy < 2.74645399 Ry iteration #716 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15480.5 secs total energy = -3229.46128798 Ry estimated scf accuracy < 2.53219377 Ry iteration #717 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15505.7 secs total energy = -3229.44082580 Ry estimated scf accuracy < 2.57508274 Ry iteration #718 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15521.1 secs total energy = -3229.45958851 Ry estimated scf accuracy < 2.61771014 Ry iteration #719 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15537.1 secs total energy = -3229.45925831 Ry estimated scf accuracy < 2.33966789 Ry iteration #720 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15552.9 secs total energy = -3229.45939925 Ry estimated scf accuracy < 2.58789727 Ry iteration #721 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15568.5 secs total energy = -3229.47742905 Ry estimated scf accuracy < 2.67636311 Ry iteration #722 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15584.5 secs total energy = -3229.49066366 Ry estimated scf accuracy < 2.24831922 Ry iteration #723 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15611.7 secs total energy = -3229.58451729 Ry estimated scf accuracy < 1.78035733 Ry iteration #724 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15627.5 secs total energy = -3229.45121097 Ry estimated scf accuracy < 2.71370833 Ry iteration #725 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15643.3 secs total energy = -3229.44153949 Ry estimated scf accuracy < 2.74692068 Ry iteration #726 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15660.9 secs total energy = -3229.46127136 Ry estimated scf accuracy < 2.53234352 Ry iteration #727 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15676.7 secs total energy = -3229.44080979 Ry estimated scf accuracy < 2.57490530 Ry iteration #728 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15692.6 secs total energy = -3229.45958067 Ry estimated scf accuracy < 2.61808380 Ry iteration #729 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15709.1 secs total energy = -3229.45924533 Ry estimated scf accuracy < 2.33965101 Ry iteration #730 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15726.3 secs total energy = -3229.45937521 Ry estimated scf accuracy < 2.58789517 Ry iteration #731 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15743.2 secs total energy = -3229.47741196 Ry estimated scf accuracy < 2.67682835 Ry iteration #732 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15761.7 secs total energy = -3229.49069576 Ry estimated scf accuracy < 2.24784818 Ry iteration #733 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15779.5 secs total energy = -3229.58455938 Ry estimated scf accuracy < 1.77958712 Ry iteration #734 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15795.3 secs total energy = -3229.45093175 Ry estimated scf accuracy < 2.71652998 Ry iteration #735 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15811.2 secs total energy = -3229.44155056 Ry estimated scf accuracy < 2.74645748 Ry iteration #736 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15831.4 secs total energy = -3229.46127438 Ry estimated scf accuracy < 2.53238234 Ry iteration #737 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15848.2 secs total energy = -3229.44081410 Ry estimated scf accuracy < 2.57499901 Ry iteration #738 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15872.6 secs total energy = -3229.45958833 Ry estimated scf accuracy < 2.61793369 Ry iteration #739 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15888.1 secs total energy = -3229.45922750 Ry estimated scf accuracy < 2.33976962 Ry iteration #740 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15909.9 secs total energy = -3229.45939005 Ry estimated scf accuracy < 2.58830630 Ry iteration #741 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15926.8 secs total energy = -3229.47742992 Ry estimated scf accuracy < 2.67643400 Ry iteration #742 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15941.9 secs total energy = -3229.49066256 Ry estimated scf accuracy < 2.24818806 Ry iteration #743 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 15957.6 secs total energy = -3229.58455235 Ry estimated scf accuracy < 1.77969861 Ry iteration #744 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15973.2 secs total energy = -3229.45121366 Ry estimated scf accuracy < 2.71370624 Ry iteration #745 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 15989.0 secs total energy = -3229.44155768 Ry estimated scf accuracy < 2.74653463 Ry iteration #746 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16005.3 secs total energy = -3229.46129623 Ry estimated scf accuracy < 2.53211638 Ry iteration #747 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16028.4 secs total energy = -3229.44080769 Ry estimated scf accuracy < 2.57502792 Ry iteration #748 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16043.9 secs total energy = -3229.45957606 Ry estimated scf accuracy < 2.61805241 Ry iteration #749 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16059.5 secs total energy = -3229.45923052 Ry estimated scf accuracy < 2.33986881 Ry iteration #750 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16075.2 secs total energy = -3229.45939654 Ry estimated scf accuracy < 2.58786591 Ry iteration #751 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16091.0 secs total energy = -3229.47741375 Ry estimated scf accuracy < 2.67643771 Ry iteration #752 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16110.3 secs total energy = -3229.49069270 Ry estimated scf accuracy < 2.24807231 Ry iteration #753 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16128.3 secs total energy = -3229.58455639 Ry estimated scf accuracy < 1.77919544 Ry iteration #754 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16144.2 secs total energy = -3229.45095788 Ry estimated scf accuracy < 2.71657331 Ry iteration #755 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16159.8 secs total energy = -3229.44156769 Ry estimated scf accuracy < 2.74629021 Ry iteration #756 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16178.9 secs total energy = -3229.46128428 Ry estimated scf accuracy < 2.53231108 Ry iteration #757 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16195.1 secs total energy = -3229.44082129 Ry estimated scf accuracy < 2.57507888 Ry iteration #758 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16212.0 secs total energy = -3229.45958274 Ry estimated scf accuracy < 2.61785228 Ry iteration #759 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16228.5 secs total energy = -3229.45925346 Ry estimated scf accuracy < 2.33971869 Ry iteration #760 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16250.9 secs total energy = -3229.45940079 Ry estimated scf accuracy < 2.58793825 Ry iteration #761 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16273.9 secs total energy = -3229.47742239 Ry estimated scf accuracy < 2.67638666 Ry iteration #762 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16289.6 secs total energy = -3229.49067888 Ry estimated scf accuracy < 2.24776433 Ry iteration #763 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16305.4 secs total energy = -3229.58452165 Ry estimated scf accuracy < 1.78024607 Ry iteration #764 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16323.4 secs total energy = -3229.45095671 Ry estimated scf accuracy < 2.71660329 Ry iteration #765 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16339.5 secs total energy = -3229.44156175 Ry estimated scf accuracy < 2.74622356 Ry iteration #766 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16356.4 secs total energy = -3229.46128408 Ry estimated scf accuracy < 2.53219783 Ry iteration #767 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16382.4 secs total energy = -3229.44081457 Ry estimated scf accuracy < 2.57505540 Ry iteration #768 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16399.4 secs total energy = -3229.45957430 Ry estimated scf accuracy < 2.61806899 Ry iteration #769 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16415.0 secs total energy = -3229.45923885 Ry estimated scf accuracy < 2.33968904 Ry iteration #770 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16430.7 secs total energy = -3229.45939430 Ry estimated scf accuracy < 2.58792569 Ry iteration #771 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16446.1 secs total energy = -3229.47740644 Ry estimated scf accuracy < 2.67646912 Ry iteration #772 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16461.6 secs total energy = -3229.49066641 Ry estimated scf accuracy < 2.24797227 Ry iteration #773 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16478.1 secs total energy = -3229.58453256 Ry estimated scf accuracy < 1.78052669 Ry iteration #774 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16494.0 secs total energy = -3229.45123584 Ry estimated scf accuracy < 2.71361427 Ry iteration #775 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16509.4 secs total energy = -3229.44156734 Ry estimated scf accuracy < 2.74659754 Ry iteration #776 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16527.2 secs total energy = -3229.46128611 Ry estimated scf accuracy < 2.53222399 Ry iteration #777 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16550.0 secs total energy = -3229.44080898 Ry estimated scf accuracy < 2.57504593 Ry iteration #778 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16565.5 secs total energy = -3229.45958219 Ry estimated scf accuracy < 2.61788265 Ry iteration #779 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16581.7 secs total energy = -3229.45922728 Ry estimated scf accuracy < 2.33983452 Ry iteration #780 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16597.4 secs total energy = -3229.45938041 Ry estimated scf accuracy < 2.58790331 Ry iteration #781 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16612.9 secs total energy = -3229.47739868 Ry estimated scf accuracy < 2.67648515 Ry iteration #782 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16629.7 secs total energy = -3229.49069150 Ry estimated scf accuracy < 2.24786871 Ry iteration #783 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16647.1 secs total energy = -3229.58457569 Ry estimated scf accuracy < 1.77944427 Ry iteration #784 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16664.4 secs total energy = -3229.45093951 Ry estimated scf accuracy < 2.71673729 Ry iteration #785 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16684.9 secs total energy = -3229.44152106 Ry estimated scf accuracy < 2.74670917 Ry iteration #786 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16700.6 secs total energy = -3229.46127306 Ry estimated scf accuracy < 2.53213371 Ry iteration #787 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16716.5 secs total energy = -3229.44080804 Ry estimated scf accuracy < 2.57504807 Ry iteration #788 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16731.9 secs total energy = -3229.45958130 Ry estimated scf accuracy < 2.61796508 Ry iteration #789 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16747.7 secs total energy = -3229.45923573 Ry estimated scf accuracy < 2.33980927 Ry iteration #790 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16764.7 secs total energy = -3229.45937976 Ry estimated scf accuracy < 2.58798579 Ry iteration #791 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16782.5 secs total energy = -3229.47739350 Ry estimated scf accuracy < 2.67654096 Ry iteration #792 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16800.8 secs total energy = -3229.49068610 Ry estimated scf accuracy < 2.24810523 Ry iteration #793 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16827.1 secs total energy = -3229.58455762 Ry estimated scf accuracy < 1.77946158 Ry iteration #794 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16842.6 secs total energy = -3229.45121614 Ry estimated scf accuracy < 2.71363763 Ry iteration #795 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16861.3 secs total energy = -3229.44155630 Ry estimated scf accuracy < 2.74691705 Ry iteration #796 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16876.9 secs total energy = -3229.46128077 Ry estimated scf accuracy < 2.53214114 Ry iteration #797 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16892.5 secs total energy = -3229.44081823 Ry estimated scf accuracy < 2.57492791 Ry iteration #798 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16908.6 secs total energy = -3229.45960512 Ry estimated scf accuracy < 2.61773150 Ry iteration #799 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16926.5 secs total energy = -3229.45923953 Ry estimated scf accuracy < 2.33973205 Ry iteration #800 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16948.5 secs total energy = -3229.45938459 Ry estimated scf accuracy < 2.58773501 Ry iteration #801 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16965.6 secs total energy = -3229.47741393 Ry estimated scf accuracy < 2.67641613 Ry iteration #802 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16981.2 secs total energy = -3229.49069880 Ry estimated scf accuracy < 2.24801124 Ry iteration #803 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 16997.2 secs total energy = -3229.58456482 Ry estimated scf accuracy < 1.77922401 Ry iteration #804 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17013.0 secs total energy = -3229.45094413 Ry estimated scf accuracy < 2.71688330 Ry iteration #805 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17029.1 secs total energy = -3229.44158297 Ry estimated scf accuracy < 2.74616033 Ry iteration #806 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17045.5 secs total energy = -3229.46128269 Ry estimated scf accuracy < 2.53235667 Ry iteration #807 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17065.9 secs total energy = -3229.44083152 Ry estimated scf accuracy < 2.57495046 Ry iteration #808 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17090.2 secs total energy = -3229.45959693 Ry estimated scf accuracy < 2.61754120 Ry iteration #809 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17108.1 secs total energy = -3229.45925312 Ry estimated scf accuracy < 2.33951674 Ry iteration #810 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17126.0 secs total energy = -3229.45939446 Ry estimated scf accuracy < 2.58819028 Ry iteration #811 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17143.6 secs total energy = -3229.47742179 Ry estimated scf accuracy < 2.67638188 Ry iteration #812 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17161.3 secs total energy = -3229.49066198 Ry estimated scf accuracy < 2.24828731 Ry iteration #813 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17179.5 secs total energy = -3229.58454772 Ry estimated scf accuracy < 1.77995693 Ry iteration #814 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17197.6 secs total energy = -3229.45124785 Ry estimated scf accuracy < 2.71380156 Ry iteration #815 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17218.6 secs total energy = -3229.44156130 Ry estimated scf accuracy < 2.74658324 Ry iteration #816 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17236.3 secs total energy = -3229.46127958 Ry estimated scf accuracy < 2.53223971 Ry iteration #817 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17257.9 secs total energy = -3229.44081633 Ry estimated scf accuracy < 2.57496546 Ry iteration #818 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17275.5 secs total energy = -3229.45955520 Ry estimated scf accuracy < 2.61806617 Ry iteration #819 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17291.7 secs total energy = -3229.45917642 Ry estimated scf accuracy < 2.34075435 Ry iteration #820 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17307.9 secs total energy = -3229.45936967 Ry estimated scf accuracy < 2.58811730 Ry iteration #821 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17327.2 secs total energy = -3229.47739839 Ry estimated scf accuracy < 2.67644449 Ry iteration #822 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17347.3 secs total energy = -3229.49064938 Ry estimated scf accuracy < 2.24885741 Ry iteration #823 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17365.2 secs total energy = -3229.58454183 Ry estimated scf accuracy < 1.78017401 Ry iteration #824 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17380.8 secs total energy = -3229.45095745 Ry estimated scf accuracy < 2.71638865 Ry iteration #825 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17396.3 secs total energy = -3229.44153457 Ry estimated scf accuracy < 2.74634205 Ry iteration #826 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17412.0 secs total energy = -3229.46126086 Ry estimated scf accuracy < 2.53250319 Ry iteration #827 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17427.7 secs total energy = -3229.44080230 Ry estimated scf accuracy < 2.57514667 Ry iteration #828 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17443.1 secs total energy = -3229.45955794 Ry estimated scf accuracy < 2.61814257 Ry iteration #829 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17459.2 secs total energy = -3229.45922961 Ry estimated scf accuracy < 2.33981956 Ry iteration #830 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17478.5 secs total energy = -3229.45937620 Ry estimated scf accuracy < 2.58794727 Ry iteration #831 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17502.3 secs total energy = -3229.47741215 Ry estimated scf accuracy < 2.67682780 Ry iteration #832 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17517.9 secs total energy = -3229.49067504 Ry estimated scf accuracy < 2.24801278 Ry iteration #833 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17533.6 secs total energy = -3229.58454584 Ry estimated scf accuracy < 1.78024080 Ry iteration #834 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17549.4 secs total energy = -3229.45093500 Ry estimated scf accuracy < 2.71614692 Ry iteration #835 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17565.4 secs total energy = -3229.44155512 Ry estimated scf accuracy < 2.74627413 Ry iteration #836 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17581.6 secs total energy = -3229.46127607 Ry estimated scf accuracy < 2.53228001 Ry iteration #837 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17597.3 secs total energy = -3229.44081488 Ry estimated scf accuracy < 2.57495809 Ry iteration #838 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17613.4 secs total energy = -3229.45957240 Ry estimated scf accuracy < 2.61799172 Ry iteration #839 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17631.7 secs total energy = -3229.45923341 Ry estimated scf accuracy < 2.33984095 Ry iteration #840 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17654.2 secs total energy = -3229.45938845 Ry estimated scf accuracy < 2.58797050 Ry iteration #841 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17669.8 secs total energy = -3229.47742071 Ry estimated scf accuracy < 2.67640798 Ry iteration #842 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17685.3 secs total energy = -3229.49067576 Ry estimated scf accuracy < 2.24799247 Ry iteration #843 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17701.2 secs total energy = -3229.58455396 Ry estimated scf accuracy < 1.78032512 Ry iteration #844 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17718.2 secs total energy = -3229.45122467 Ry estimated scf accuracy < 2.71346928 Ry iteration #845 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17736.0 secs total energy = -3229.44156350 Ry estimated scf accuracy < 2.74660624 Ry iteration #846 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17755.8 secs total energy = -3229.46128190 Ry estimated scf accuracy < 2.53230525 Ry iteration #847 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17772.6 secs total energy = -3229.44081356 Ry estimated scf accuracy < 2.57503464 Ry iteration #848 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17789.9 secs total energy = -3229.45957198 Ry estimated scf accuracy < 2.61800428 Ry iteration #849 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17813.3 secs total energy = -3229.45924827 Ry estimated scf accuracy < 2.33970050 Ry iteration #850 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17832.1 secs total energy = -3229.45938826 Ry estimated scf accuracy < 2.58779568 Ry iteration #851 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17849.4 secs total energy = -3229.47741467 Ry estimated scf accuracy < 2.67638350 Ry iteration #852 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17868.4 secs total energy = -3229.49068121 Ry estimated scf accuracy < 2.24795938 Ry iteration #853 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17888.7 secs total energy = -3229.58456059 Ry estimated scf accuracy < 1.77998080 Ry iteration #854 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17904.4 secs total energy = -3229.45093872 Ry estimated scf accuracy < 2.71655339 Ry iteration #855 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17921.0 secs total energy = -3229.44156622 Ry estimated scf accuracy < 2.74629869 Ry iteration #856 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17940.9 secs total energy = -3229.46129013 Ry estimated scf accuracy < 2.53229918 Ry iteration #857 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17957.3 secs total energy = -3229.44081470 Ry estimated scf accuracy < 2.57506076 Ry iteration #858 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17973.4 secs total energy = -3229.45957930 Ry estimated scf accuracy < 2.61809133 Ry iteration #859 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 17993.3 secs total energy = -3229.45923205 Ry estimated scf accuracy < 2.33982080 Ry iteration #860 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18012.8 secs total energy = -3229.45937092 Ry estimated scf accuracy < 2.58802525 Ry iteration #861 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18031.4 secs total energy = -3229.47740043 Ry estimated scf accuracy < 2.67640465 Ry iteration #862 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18055.6 secs total energy = -3229.49066807 Ry estimated scf accuracy < 2.24794565 Ry iteration #863 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18075.5 secs total energy = -3229.58455108 Ry estimated scf accuracy < 1.78017381 Ry iteration #864 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18091.5 secs total energy = -3229.45094280 Ry estimated scf accuracy < 2.71666245 Ry iteration #865 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18109.2 secs total energy = -3229.44157247 Ry estimated scf accuracy < 2.74631222 Ry iteration #866 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18125.6 secs total energy = -3229.46128096 Ry estimated scf accuracy < 2.53240329 Ry iteration #867 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18142.0 secs total energy = -3229.44081430 Ry estimated scf accuracy < 2.57513252 Ry iteration #868 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18160.8 secs total energy = -3229.45957101 Ry estimated scf accuracy < 2.61798713 Ry iteration #869 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18183.4 secs total energy = -3229.45924274 Ry estimated scf accuracy < 2.33951028 Ry iteration #870 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18199.2 secs total energy = -3229.45937893 Ry estimated scf accuracy < 2.58795874 Ry iteration #871 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18215.1 secs total energy = -3229.47739542 Ry estimated scf accuracy < 2.67641320 Ry iteration #872 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18232.0 secs total energy = -3229.49067020 Ry estimated scf accuracy < 2.24790823 Ry iteration #873 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18248.0 secs total energy = -3229.58455122 Ry estimated scf accuracy < 1.78038950 Ry iteration #874 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18265.6 secs total energy = -3229.45122665 Ry estimated scf accuracy < 2.71386099 Ry iteration #875 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18283.3 secs total energy = -3229.44156880 Ry estimated scf accuracy < 2.74656088 Ry iteration #876 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18304.7 secs total energy = -3229.46130074 Ry estimated scf accuracy < 2.53224643 Ry iteration #877 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18320.5 secs total energy = -3229.44080569 Ry estimated scf accuracy < 2.57488210 Ry iteration #878 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18336.1 secs total energy = -3229.45957371 Ry estimated scf accuracy < 2.61820830 Ry iteration #879 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18351.7 secs total energy = -3229.45922118 Ry estimated scf accuracy < 2.33971770 Ry iteration #880 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18367.4 secs total energy = -3229.45937763 Ry estimated scf accuracy < 2.58784128 Ry iteration #881 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18383.4 secs total energy = -3229.47739223 Ry estimated scf accuracy < 2.67647233 Ry iteration #882 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18400.2 secs total energy = -3229.49068325 Ry estimated scf accuracy < 2.24807698 Ry iteration #883 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18418.1 secs total energy = -3229.58455742 Ry estimated scf accuracy < 1.77991436 Ry iteration #884 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18444.5 secs total energy = -3229.45094700 Ry estimated scf accuracy < 2.71683983 Ry iteration #885 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18467.4 secs total energy = -3229.44157391 Ry estimated scf accuracy < 2.74625651 Ry iteration #886 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18490.6 secs total energy = -3229.46128539 Ry estimated scf accuracy < 2.53230899 Ry iteration #887 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18506.2 secs total energy = -3229.44080962 Ry estimated scf accuracy < 2.57499226 Ry iteration #888 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18521.8 secs total energy = -3229.45959245 Ry estimated scf accuracy < 2.61790586 Ry iteration #889 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18537.2 secs total energy = -3229.45921971 Ry estimated scf accuracy < 2.33978515 Ry iteration #890 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18552.9 secs total energy = -3229.45938484 Ry estimated scf accuracy < 2.58838148 Ry iteration #891 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18568.5 secs total energy = -3229.47740450 Ry estimated scf accuracy < 2.67648014 Ry iteration #892 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18583.8 secs total energy = -3229.49065277 Ry estimated scf accuracy < 2.24834647 Ry iteration #893 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18599.6 secs total energy = -3229.58455298 Ry estimated scf accuracy < 1.77985305 Ry iteration #894 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18615.2 secs total energy = -3229.45095076 Ry estimated scf accuracy < 2.71671489 Ry iteration #895 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18633.7 secs total energy = -3229.44155095 Ry estimated scf accuracy < 2.74638957 Ry iteration #896 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18650.4 secs total energy = -3229.46127694 Ry estimated scf accuracy < 2.53213667 Ry iteration #897 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18667.0 secs total energy = -3229.44080289 Ry estimated scf accuracy < 2.57504714 Ry iteration #898 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18685.1 secs total energy = -3229.45958454 Ry estimated scf accuracy < 2.61797869 Ry iteration #899 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18705.3 secs total energy = -3229.45921852 Ry estimated scf accuracy < 2.33987791 Ry iteration #900 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18721.4 secs total energy = -3229.45940014 Ry estimated scf accuracy < 2.58801229 Ry iteration #901 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18737.4 secs total energy = -3229.47740125 Ry estimated scf accuracy < 2.67648599 Ry iteration #902 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18756.4 secs total energy = -3229.49066927 Ry estimated scf accuracy < 2.24823935 Ry iteration #903 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18772.2 secs total energy = -3229.58457102 Ry estimated scf accuracy < 1.77965210 Ry iteration #904 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18788.4 secs total energy = -3229.45124463 Ry estimated scf accuracy < 2.71362341 Ry iteration #905 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18805.2 secs total energy = -3229.44155373 Ry estimated scf accuracy < 2.74688604 Ry iteration #906 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18829.3 secs total energy = -3229.46126507 Ry estimated scf accuracy < 2.53237097 Ry iteration #907 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18848.3 secs total energy = -3229.44081331 Ry estimated scf accuracy < 2.57504047 Ry iteration #908 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18864.3 secs total energy = -3229.45958066 Ry estimated scf accuracy < 2.61773750 Ry iteration #909 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18880.6 secs total energy = -3229.45923902 Ry estimated scf accuracy < 2.33969216 Ry iteration #910 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18903.0 secs total energy = -3229.45939719 Ry estimated scf accuracy < 2.58782165 Ry iteration #911 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18919.0 secs total energy = -3229.47740699 Ry estimated scf accuracy < 2.67640920 Ry iteration #912 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18935.2 secs total energy = -3229.49068592 Ry estimated scf accuracy < 2.24809606 Ry iteration #913 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18961.0 secs total energy = -3229.58454905 Ry estimated scf accuracy < 1.77969488 Ry iteration #914 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18976.5 secs total energy = -3229.45094739 Ry estimated scf accuracy < 2.71665965 Ry iteration #915 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18992.0 secs total energy = -3229.44155351 Ry estimated scf accuracy < 2.74624320 Ry iteration #916 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19007.9 secs total energy = -3229.46128422 Ry estimated scf accuracy < 2.53218646 Ry iteration #917 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19024.1 secs total energy = -3229.44081230 Ry estimated scf accuracy < 2.57506812 Ry iteration #918 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19043.4 secs total energy = -3229.45956606 Ry estimated scf accuracy < 2.61805333 Ry iteration #919 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19061.4 secs total energy = -3229.45923650 Ry estimated scf accuracy < 2.33974526 Ry iteration #920 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19077.7 secs total energy = -3229.45939346 Ry estimated scf accuracy < 2.58803074 Ry iteration #921 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19100.0 secs total energy = -3229.47740831 Ry estimated scf accuracy < 2.67644872 Ry iteration #922 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19115.8 secs total energy = -3229.49068714 Ry estimated scf accuracy < 2.24772495 Ry iteration #923 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19132.1 secs total energy = -3229.58454761 Ry estimated scf accuracy < 1.78015070 Ry iteration #924 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19148.1 secs total energy = -3229.45125434 Ry estimated scf accuracy < 2.71354403 Ry iteration #925 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19164.1 secs total energy = -3229.44155740 Ry estimated scf accuracy < 2.74654700 Ry iteration #926 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19182.1 secs total energy = -3229.46127744 Ry estimated scf accuracy < 2.53248373 Ry iteration #927 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19204.9 secs total energy = -3229.44081789 Ry estimated scf accuracy < 2.57496928 Ry iteration #928 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19227.2 secs total energy = -3229.45956507 Ry estimated scf accuracy < 2.61812701 Ry iteration #929 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19242.9 secs total energy = -3229.45924235 Ry estimated scf accuracy < 2.33967515 Ry iteration #930 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19258.7 secs total energy = -3229.45939582 Ry estimated scf accuracy < 2.58778398 Ry iteration #931 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19274.2 secs total energy = -3229.47740353 Ry estimated scf accuracy < 2.67642302 Ry iteration #932 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19291.1 secs total energy = -3229.49067869 Ry estimated scf accuracy < 2.24801026 Ry iteration #933 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19313.3 secs total energy = -3229.58454768 Ry estimated scf accuracy < 1.78008103 Ry iteration #934 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19329.2 secs total energy = -3229.45094368 Ry estimated scf accuracy < 2.71638669 Ry iteration #935 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19345.0 secs total energy = -3229.44156754 Ry estimated scf accuracy < 2.74621951 Ry iteration #936 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19360.8 secs total energy = -3229.46130231 Ry estimated scf accuracy < 2.53212771 Ry iteration #937 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19377.4 secs total energy = -3229.44081674 Ry estimated scf accuracy < 2.57502133 Ry iteration #938 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19393.9 secs total energy = -3229.45958801 Ry estimated scf accuracy < 2.61791794 Ry iteration #939 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19422.8 secs total energy = -3229.45922820 Ry estimated scf accuracy < 2.33989834 Ry iteration #940 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19440.0 secs total energy = -3229.45938339 Ry estimated scf accuracy < 2.58800463 Ry iteration #941 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19462.5 secs total energy = -3229.47740545 Ry estimated scf accuracy < 2.67648132 Ry iteration #942 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19477.9 secs total energy = -3229.49067881 Ry estimated scf accuracy < 2.24802216 Ry iteration #943 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19493.9 secs total energy = -3229.58455640 Ry estimated scf accuracy < 1.77959120 Ry iteration #944 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19509.7 secs total energy = -3229.45094293 Ry estimated scf accuracy < 2.71655236 Ry iteration #945 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19529.0 secs total energy = -3229.44157944 Ry estimated scf accuracy < 2.74619435 Ry iteration #946 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19546.2 secs total energy = -3229.46129012 Ry estimated scf accuracy < 2.53231231 Ry iteration #947 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19562.4 secs total energy = -3229.44082050 Ry estimated scf accuracy < 2.57498598 Ry iteration #948 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19582.2 secs total energy = -3229.45958261 Ry estimated scf accuracy < 2.61787775 Ry iteration #949 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19599.6 secs total energy = -3229.45924855 Ry estimated scf accuracy < 2.33963148 Ry iteration #950 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19615.8 secs total energy = -3229.45938853 Ry estimated scf accuracy < 2.58802414 Ry iteration #951 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19631.4 secs total energy = -3229.47740417 Ry estimated scf accuracy < 2.67643113 Ry iteration #952 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19648.9 secs total energy = -3229.49067252 Ry estimated scf accuracy < 2.24799000 Ry iteration #953 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19667.3 secs total energy = -3229.58453992 Ry estimated scf accuracy < 1.78001577 Ry iteration #954 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19684.0 secs total energy = -3229.45124201 Ry estimated scf accuracy < 2.71381498 Ry iteration #955 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19715.9 secs total energy = -3229.44155993 Ry estimated scf accuracy < 2.74662407 Ry iteration #956 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19731.8 secs total energy = -3229.46127428 Ry estimated scf accuracy < 2.53228547 Ry iteration #957 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19748.9 secs total energy = -3229.44081177 Ry estimated scf accuracy < 2.57501521 Ry iteration #958 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19764.4 secs total energy = -3229.45957082 Ry estimated scf accuracy < 2.61807287 Ry iteration #959 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19779.9 secs total energy = -3229.45924006 Ry estimated scf accuracy < 2.33964788 Ry iteration #960 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19795.9 secs total energy = -3229.45938874 Ry estimated scf accuracy < 2.58788907 Ry iteration #961 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19812.0 secs total energy = -3229.47740264 Ry estimated scf accuracy < 2.67644374 Ry iteration #962 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19830.5 secs total energy = -3229.49067800 Ry estimated scf accuracy < 2.24794933 Ry iteration #963 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19848.2 secs total energy = -3229.58455656 Ry estimated scf accuracy < 1.78002811 Ry iteration #964 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19869.3 secs total energy = -3229.45096086 Ry estimated scf accuracy < 2.71637583 Ry iteration #965 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19885.4 secs total energy = -3229.44156133 Ry estimated scf accuracy < 2.74651421 Ry iteration #966 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19902.7 secs total energy = -3229.46127860 Ry estimated scf accuracy < 2.53228788 Ry iteration #967 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 19919.1 secs total energy = -3229.44081940 Ry estimated scf accuracy < 2.57509243 Ry iteration #968 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19935.0 secs total energy = -3229.45957362 Ry estimated scf accuracy < 2.61801834 Ry iteration #969 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19953.1 secs total energy = -3229.45923613 Ry estimated scf accuracy < 2.33974902 Ry iteration #970 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19975.5 secs total energy = -3229.45938642 Ry estimated scf accuracy < 2.58801018 Ry iteration #971 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 19991.5 secs total energy = -3229.47740585 Ry estimated scf accuracy < 2.67641263 Ry iteration #972 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20009.4 secs total energy = -3229.49067436 Ry estimated scf accuracy < 2.24790690 Ry iteration #973 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20031.7 secs total energy = -3229.58455079 Ry estimated scf accuracy < 1.78023176 Ry iteration #974 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20047.7 secs total energy = -3229.45093655 Ry estimated scf accuracy < 2.71664415 Ry iteration #975 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20064.3 secs total energy = -3229.44156094 Ry estimated scf accuracy < 2.74621704 Ry iteration #976 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20080.8 secs total energy = -3229.46128638 Ry estimated scf accuracy < 2.53230402 Ry iteration #977 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20099.9 secs total energy = -3229.44080847 Ry estimated scf accuracy < 2.57500312 Ry iteration #978 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20117.2 secs total energy = -3229.45957189 Ry estimated scf accuracy < 2.61820754 Ry iteration #979 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20133.0 secs total energy = -3229.45922574 Ry estimated scf accuracy < 2.33979083 Ry iteration #980 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20152.6 secs total energy = -3229.45938700 Ry estimated scf accuracy < 2.58801340 Ry iteration #981 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20169.4 secs total energy = -3229.47739358 Ry estimated scf accuracy < 2.67650769 Ry iteration #982 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20186.2 secs total energy = -3229.49067218 Ry estimated scf accuracy < 2.24807619 Ry iteration #983 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20203.4 secs total energy = -3229.58453909 Ry estimated scf accuracy < 1.78023507 Ry iteration #984 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20228.8 secs total energy = -3229.45122877 Ry estimated scf accuracy < 2.71370816 Ry iteration #985 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20245.1 secs total energy = -3229.44156668 Ry estimated scf accuracy < 2.74659706 Ry iteration #986 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20260.3 secs total energy = -3229.46128607 Ry estimated scf accuracy < 2.53226249 Ry iteration #987 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20275.8 secs total energy = -3229.44080929 Ry estimated scf accuracy < 2.57500114 Ry iteration #988 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20291.6 secs total energy = -3229.45959244 Ry estimated scf accuracy < 2.61788785 Ry iteration #989 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20309.0 secs total energy = -3229.45923266 Ry estimated scf accuracy < 2.33982750 Ry iteration #990 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20324.9 secs total energy = -3229.45938723 Ry estimated scf accuracy < 2.58789172 Ry iteration #991 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20344.8 secs total energy = -3229.47739774 Ry estimated scf accuracy < 2.67648573 Ry iteration #992 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20361.8 secs total energy = -3229.49069141 Ry estimated scf accuracy < 2.24786506 Ry iteration #993 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20379.2 secs total energy = -3229.58456497 Ry estimated scf accuracy < 1.77936926 Ry iteration #994 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20396.4 secs total energy = -3229.45096233 Ry estimated scf accuracy < 2.71662188 Ry iteration #995 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20413.6 secs total energy = -3229.44157032 Ry estimated scf accuracy < 2.74621650 Ry iteration #996 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20430.7 secs total energy = -3229.46127865 Ry estimated scf accuracy < 2.53235315 Ry iteration #997 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20447.8 secs total energy = -3229.44081550 Ry estimated scf accuracy < 2.57510127 Ry iteration #998 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20464.6 secs total energy = -3229.45958641 Ry estimated scf accuracy < 2.61792403 Ry iteration #999 ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20482.2 secs total energy = -3229.45923689 Ry estimated scf accuracy < 2.33983642 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20508.8 secs total energy = -3229.45938801 Ry estimated scf accuracy < 2.58792358 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20525.7 secs total energy = -3229.47740790 Ry estimated scf accuracy < 2.67639715 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20542.5 secs total energy = -3229.49068099 Ry estimated scf accuracy < 2.24772584 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20559.5 secs total energy = -3229.58455682 Ry estimated scf accuracy < 1.78002985 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20576.5 secs total energy = -3229.45124240 Ry estimated scf accuracy < 2.71390245 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20594.3 secs total energy = -3229.44153201 Ry estimated scf accuracy < 2.74690296 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20613.6 secs total energy = -3229.46126895 Ry estimated scf accuracy < 2.53221595 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20629.4 secs total energy = -3229.44081008 Ry estimated scf accuracy < 2.57499905 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20654.3 secs total energy = -3229.45958819 Ry estimated scf accuracy < 2.61782443 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20669.8 secs total energy = -3229.45924652 Ry estimated scf accuracy < 2.33964326 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20685.9 secs total energy = -3229.45938538 Ry estimated scf accuracy < 2.58789006 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20701.9 secs total energy = -3229.47739636 Ry estimated scf accuracy < 2.67649478 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20720.4 secs total energy = -3229.49067861 Ry estimated scf accuracy < 2.24828324 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20743.7 secs total energy = -3229.58455947 Ry estimated scf accuracy < 1.77948487 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20759.9 secs total energy = -3229.45096635 Ry estimated scf accuracy < 2.71607511 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20776.2 secs total energy = -3229.44156013 Ry estimated scf accuracy < 2.74654697 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20793.6 secs total energy = -3229.46127782 Ry estimated scf accuracy < 2.53220506 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20810.9 secs total energy = -3229.44081778 Ry estimated scf accuracy < 2.57511203 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20830.1 secs total energy = -3229.45957266 Ry estimated scf accuracy < 2.61805315 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20851.7 secs total energy = -3229.45923555 Ry estimated scf accuracy < 2.33981018 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20875.1 secs total energy = -3229.45938423 Ry estimated scf accuracy < 2.58799955 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20890.7 secs total energy = -3229.47741483 Ry estimated scf accuracy < 2.67642354 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20906.5 secs total energy = -3229.49068207 Ry estimated scf accuracy < 2.24774656 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20922.5 secs total energy = -3229.58454696 Ry estimated scf accuracy < 1.78020241 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20938.2 secs total energy = -3229.45122792 Ry estimated scf accuracy < 2.71370490 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20954.9 secs total energy = -3229.44155848 Ry estimated scf accuracy < 2.74659080 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20971.9 secs total energy = -3229.46126648 Ry estimated scf accuracy < 2.53235969 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 20988.6 secs total energy = -3229.44081458 Ry estimated scf accuracy < 2.57502107 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21011.0 secs total energy = -3229.45957959 Ry estimated scf accuracy < 2.61789244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21026.6 secs total energy = -3229.45924906 Ry estimated scf accuracy < 2.33963000 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21042.2 secs total energy = -3229.45939154 Ry estimated scf accuracy < 2.58783470 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21057.7 secs total energy = -3229.47740751 Ry estimated scf accuracy < 2.67644289 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21077.9 secs total energy = -3229.49068115 Ry estimated scf accuracy < 2.24813276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21093.6 secs total energy = -3229.58456601 Ry estimated scf accuracy < 1.77978976 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21109.5 secs total energy = -3229.45095974 Ry estimated scf accuracy < 2.71640863 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21127.4 secs total energy = -3229.44155968 Ry estimated scf accuracy < 2.74648479 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21143.1 secs total energy = -3229.46127736 Ry estimated scf accuracy < 2.53224776 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21159.2 secs total energy = -3229.44082329 Ry estimated scf accuracy < 2.57502820 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21175.2 secs total energy = -3229.45957861 Ry estimated scf accuracy < 2.61801627 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21200.5 secs total energy = -3229.45923751 Ry estimated scf accuracy < 2.33982250 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21216.7 secs total energy = -3229.45939106 Ry estimated scf accuracy < 2.58799306 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21233.5 secs total energy = -3229.47740926 Ry estimated scf accuracy < 2.67641847 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21250.0 secs total energy = -3229.49067530 Ry estimated scf accuracy < 2.24795984 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21273.1 secs total energy = -3229.58454088 Ry estimated scf accuracy < 1.78022336 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21288.9 secs total energy = -3229.45123417 Ry estimated scf accuracy < 2.71367349 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21305.4 secs total energy = -3229.44155399 Ry estimated scf accuracy < 2.74657192 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21323.9 secs total energy = -3229.46127613 Ry estimated scf accuracy < 2.53262599 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21340.0 secs total energy = -3229.44081208 Ry estimated scf accuracy < 2.57509751 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21356.9 secs total energy = -3229.45957128 Ry estimated scf accuracy < 2.61803553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21374.0 secs total energy = -3229.45923926 Ry estimated scf accuracy < 2.33979535 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21390.3 secs total energy = -3229.45938277 Ry estimated scf accuracy < 2.58785115 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21406.6 secs total energy = -3229.47740005 Ry estimated scf accuracy < 2.67641678 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21422.2 secs total energy = -3229.49067654 Ry estimated scf accuracy < 2.24807871 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21438.2 secs total energy = -3229.58455540 Ry estimated scf accuracy < 1.77972693 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21454.0 secs total energy = -3229.45096199 Ry estimated scf accuracy < 2.71642924 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21470.2 secs total energy = -3229.44156944 Ry estimated scf accuracy < 2.74626471 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21491.7 secs total energy = -3229.46129924 Ry estimated scf accuracy < 2.53240209 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21507.4 secs total energy = -3229.44082336 Ry estimated scf accuracy < 2.57516164 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21523.0 secs total energy = -3229.45957514 Ry estimated scf accuracy < 2.61804064 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21538.8 secs total energy = -3229.45923573 Ry estimated scf accuracy < 2.33978019 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21554.7 secs total energy = -3229.45938067 Ry estimated scf accuracy < 2.58800165 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21570.8 secs total energy = -3229.47740361 Ry estimated scf accuracy < 2.67640221 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21593.7 secs total energy = -3229.49067361 Ry estimated scf accuracy < 2.24782682 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21609.8 secs total energy = -3229.58453217 Ry estimated scf accuracy < 1.78015049 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21626.7 secs total energy = -3229.45123271 Ry estimated scf accuracy < 2.71384276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21643.3 secs total energy = -3229.44157231 Ry estimated scf accuracy < 2.74660621 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21661.7 secs total energy = -3229.46130604 Ry estimated scf accuracy < 2.53229977 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21684.6 secs total energy = -3229.44081487 Ry estimated scf accuracy < 2.57503897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21700.1 secs total energy = -3229.45956631 Ry estimated scf accuracy < 2.61809940 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21716.0 secs total energy = -3229.45924534 Ry estimated scf accuracy < 2.33966137 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21731.9 secs total energy = -3229.45938728 Ry estimated scf accuracy < 2.58784781 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21747.6 secs total energy = -3229.47739631 Ry estimated scf accuracy < 2.67642914 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21763.4 secs total energy = -3229.49068536 Ry estimated scf accuracy < 2.24780470 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21779.9 secs total energy = -3229.58453512 Ry estimated scf accuracy < 1.77996850 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21796.6 secs total energy = -3229.45094971 Ry estimated scf accuracy < 2.71662171 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21815.9 secs total energy = -3229.44154103 Ry estimated scf accuracy < 2.74626602 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21831.5 secs total energy = -3229.46128890 Ry estimated scf accuracy < 2.53233426 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21847.7 secs total energy = -3229.44081566 Ry estimated scf accuracy < 2.57501589 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21863.2 secs total energy = -3229.45958227 Ry estimated scf accuracy < 2.61810731 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21879.4 secs total energy = -3229.45922745 Ry estimated scf accuracy < 2.33988750 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21895.8 secs total energy = -3229.45938314 Ry estimated scf accuracy < 2.58803961 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21913.2 secs total energy = -3229.47740000 Ry estimated scf accuracy < 2.67652557 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21938.4 secs total energy = -3229.49067463 Ry estimated scf accuracy < 2.24800236 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21955.5 secs total energy = -3229.58454689 Ry estimated scf accuracy < 1.77982336 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21978.3 secs total energy = -3229.45125439 Ry estimated scf accuracy < 2.71322797 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21994.1 secs total energy = -3229.44156868 Ry estimated scf accuracy < 2.74685457 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22009.9 secs total energy = -3229.46128522 Ry estimated scf accuracy < 2.53234042 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22025.6 secs total energy = -3229.44083039 Ry estimated scf accuracy < 2.57487527 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22041.4 secs total energy = -3229.45958246 Ry estimated scf accuracy < 2.61787295 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22062.2 secs total energy = -3229.45925684 Ry estimated scf accuracy < 2.33970418 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22078.0 secs total energy = -3229.45939336 Ry estimated scf accuracy < 2.58781708 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22094.0 secs total energy = -3229.47741158 Ry estimated scf accuracy < 2.67639617 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22109.6 secs total energy = -3229.49068088 Ry estimated scf accuracy < 2.24793639 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22126.1 secs total energy = -3229.58454541 Ry estimated scf accuracy < 1.77991681 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22146.0 secs total energy = -3229.45092578 Ry estimated scf accuracy < 2.71659524 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22163.0 secs total energy = -3229.44154153 Ry estimated scf accuracy < 2.74650477 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22181.4 secs total energy = -3229.46129817 Ry estimated scf accuracy < 2.53217616 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22197.4 secs total energy = -3229.44079858 Ry estimated scf accuracy < 2.57507417 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22213.0 secs total energy = -3229.45958147 Ry estimated scf accuracy < 2.61814473 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22229.1 secs total energy = -3229.45922722 Ry estimated scf accuracy < 2.33990315 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22247.4 secs total energy = -3229.45938515 Ry estimated scf accuracy < 2.58805108 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22273.3 secs total energy = -3229.47740181 Ry estimated scf accuracy < 2.67651636 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22289.2 secs total energy = -3229.49067544 Ry estimated scf accuracy < 2.24803994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22305.0 secs total energy = -3229.58454947 Ry estimated scf accuracy < 1.77971262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22320.5 secs total energy = -3229.45093166 Ry estimated scf accuracy < 2.71643939 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22340.9 secs total energy = -3229.44158159 Ry estimated scf accuracy < 2.74626555 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22357.2 secs total energy = -3229.46129758 Ry estimated scf accuracy < 2.53211229 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22373.3 secs total energy = -3229.44082266 Ry estimated scf accuracy < 2.57503485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22389.6 secs total energy = -3229.45958994 Ry estimated scf accuracy < 2.61781690 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22407.8 secs total energy = -3229.45925053 Ry estimated scf accuracy < 2.33979978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22424.4 secs total energy = -3229.45939781 Ry estimated scf accuracy < 2.58796582 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22446.8 secs total energy = -3229.47741314 Ry estimated scf accuracy < 2.67638220 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22462.6 secs total energy = -3229.49067727 Ry estimated scf accuracy < 2.24794545 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22483.8 secs total energy = -3229.58454352 Ry estimated scf accuracy < 1.78004553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22499.4 secs total energy = -3229.45122765 Ry estimated scf accuracy < 2.71380022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22517.2 secs total energy = -3229.44155182 Ry estimated scf accuracy < 2.74685028 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22533.0 secs total energy = -3229.46128062 Ry estimated scf accuracy < 2.53221755 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22549.0 secs total energy = -3229.44080848 Ry estimated scf accuracy < 2.57496421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22565.2 secs total energy = -3229.45958919 Ry estimated scf accuracy < 2.61797152 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22590.6 secs total energy = -3229.45923667 Ry estimated scf accuracy < 2.33977423 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22609.4 secs total energy = -3229.45938435 Ry estimated scf accuracy < 2.58791141 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22625.2 secs total energy = -3229.47739634 Ry estimated scf accuracy < 2.67649489 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22641.1 secs total energy = -3229.49068387 Ry estimated scf accuracy < 2.24809124 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22657.1 secs total energy = -3229.58457024 Ry estimated scf accuracy < 1.77935350 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22673.1 secs total energy = -3229.45094982 Ry estimated scf accuracy < 2.71676427 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22689.7 secs total energy = -3229.44153547 Ry estimated scf accuracy < 2.74663900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22705.8 secs total energy = -3229.46126379 Ry estimated scf accuracy < 2.53224709 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22722.4 secs total energy = -3229.44082247 Ry estimated scf accuracy < 2.57510364 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22739.1 secs total energy = -3229.45958785 Ry estimated scf accuracy < 2.61764939 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22762.2 secs total energy = -3229.45925300 Ry estimated scf accuracy < 2.33964085 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22777.9 secs total energy = -3229.45939219 Ry estimated scf accuracy < 2.58796480 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22794.1 secs total energy = -3229.47740779 Ry estimated scf accuracy < 2.67644497 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22812.3 secs total energy = -3229.49067183 Ry estimated scf accuracy < 2.24810840 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22831.4 secs total energy = -3229.58455708 Ry estimated scf accuracy < 1.78041994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22847.5 secs total energy = -3229.45119941 Ry estimated scf accuracy < 2.71329121 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22863.7 secs total energy = -3229.44154920 Ry estimated scf accuracy < 2.74687124 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22880.3 secs total energy = -3229.46128504 Ry estimated scf accuracy < 2.53209735 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22898.2 secs total energy = -3229.44080116 Ry estimated scf accuracy < 2.57492158 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22919.0 secs total energy = -3229.45957640 Ry estimated scf accuracy < 2.61816419 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22936.7 secs total energy = -3229.45922515 Ry estimated scf accuracy < 2.33982186 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22956.4 secs total energy = -3229.45937916 Ry estimated scf accuracy < 2.58785491 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22972.1 secs total energy = -3229.47739883 Ry estimated scf accuracy < 2.67652892 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22988.5 secs total energy = -3229.49070021 Ry estimated scf accuracy < 2.24832615 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23006.2 secs total energy = -3229.58457701 Ry estimated scf accuracy < 1.77928360 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23030.9 secs total energy = -3229.45093770 Ry estimated scf accuracy < 2.71698001 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23048.1 secs total energy = -3229.44154625 Ry estimated scf accuracy < 2.74657436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23064.8 secs total energy = -3229.46126909 Ry estimated scf accuracy < 2.53231128 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23082.7 secs total energy = -3229.44082841 Ry estimated scf accuracy < 2.57495760 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23100.3 secs total energy = -3229.45959254 Ry estimated scf accuracy < 2.61761953 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23118.5 secs total energy = -3229.45924754 Ry estimated scf accuracy < 2.33960081 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23137.9 secs total energy = -3229.45939382 Ry estimated scf accuracy < 2.58826086 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23158.0 secs total energy = -3229.47741667 Ry estimated scf accuracy < 2.67642922 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23175.9 secs total energy = -3229.49064894 Ry estimated scf accuracy < 2.24861241 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23195.4 secs total energy = -3229.58453761 Ry estimated scf accuracy < 1.78051557 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23213.1 secs total energy = -3229.45121964 Ry estimated scf accuracy < 2.71330686 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23235.3 secs total energy = -3229.44156272 Ry estimated scf accuracy < 2.74667757 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23255.9 secs total energy = -3229.46127389 Ry estimated scf accuracy < 2.53227454 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23274.3 secs total energy = -3229.44080299 Ry estimated scf accuracy < 2.57500105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23291.7 secs total energy = -3229.45955464 Ry estimated scf accuracy < 2.61817126 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23309.4 secs total energy = -3229.45923316 Ry estimated scf accuracy < 2.33975151 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23327.1 secs total energy = -3229.45939111 Ry estimated scf accuracy < 2.58779657 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23354.0 secs total energy = -3229.47739953 Ry estimated scf accuracy < 2.67647676 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23369.5 secs total energy = -3229.49068222 Ry estimated scf accuracy < 2.24834645 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23385.5 secs total energy = -3229.58453525 Ry estimated scf accuracy < 1.78028509 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23403.3 secs total energy = -3229.45092198 Ry estimated scf accuracy < 2.71675538 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23421.9 secs total energy = -3229.44154462 Ry estimated scf accuracy < 2.74652811 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23437.5 secs total energy = -3229.46126512 Ry estimated scf accuracy < 2.53244621 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23453.7 secs total energy = -3229.44080613 Ry estimated scf accuracy < 2.57504235 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23471.0 secs total energy = -3229.45957693 Ry estimated scf accuracy < 2.61794836 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23486.7 secs total energy = -3229.45922586 Ry estimated scf accuracy < 2.33975800 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23502.8 secs total energy = -3229.45938272 Ry estimated scf accuracy < 2.58824412 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23525.3 secs total energy = -3229.47740436 Ry estimated scf accuracy < 2.67649820 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23541.3 secs total energy = -3229.49066449 Ry estimated scf accuracy < 2.24835098 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23560.6 secs total energy = -3229.58454797 Ry estimated scf accuracy < 1.77986718 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23578.2 secs total energy = -3229.45122559 Ry estimated scf accuracy < 2.71374674 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23594.1 secs total energy = -3229.44156185 Ry estimated scf accuracy < 2.74659659 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23609.9 secs total energy = -3229.46126915 Ry estimated scf accuracy < 2.53236417 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23628.9 secs total energy = -3229.44080773 Ry estimated scf accuracy < 2.57499213 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23647.5 secs total energy = -3229.45957048 Ry estimated scf accuracy < 2.61801956 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23664.1 secs total energy = -3229.45924128 Ry estimated scf accuracy < 2.33980386 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23679.9 secs total energy = -3229.45939667 Ry estimated scf accuracy < 2.58783740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23698.9 secs total energy = -3229.47740362 Ry estimated scf accuracy < 2.67642572 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23714.9 secs total energy = -3229.49068806 Ry estimated scf accuracy < 2.24804404 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23733.1 secs total energy = -3229.58454409 Ry estimated scf accuracy < 1.77985277 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23756.6 secs total energy = -3229.45094148 Ry estimated scf accuracy < 2.71676968 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23772.4 secs total energy = -3229.44154814 Ry estimated scf accuracy < 2.74609815 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23788.2 secs total energy = -3229.46128148 Ry estimated scf accuracy < 2.53233639 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23804.3 secs total energy = -3229.44080598 Ry estimated scf accuracy < 2.57505668 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23819.8 secs total energy = -3229.45956804 Ry estimated scf accuracy < 2.61826130 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23835.7 secs total energy = -3229.45922361 Ry estimated scf accuracy < 2.33977033 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23851.5 secs total energy = -3229.45938981 Ry estimated scf accuracy < 2.58827765 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23866.9 secs total energy = -3229.47740325 Ry estimated scf accuracy < 2.67652616 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23882.3 secs total energy = -3229.49067347 Ry estimated scf accuracy < 2.24807497 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23898.5 secs total energy = -3229.58454918 Ry estimated scf accuracy < 1.78004558 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23916.3 secs total energy = -3229.45121177 Ry estimated scf accuracy < 2.71374889 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23932.5 secs total energy = -3229.44153410 Ry estimated scf accuracy < 2.74691569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23948.5 secs total energy = -3229.46128352 Ry estimated scf accuracy < 2.53209453 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23968.6 secs total energy = -3229.44079676 Ry estimated scf accuracy < 2.57491166 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23986.3 secs total energy = -3229.45959921 Ry estimated scf accuracy < 2.61774668 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24003.2 secs total energy = -3229.45923548 Ry estimated scf accuracy < 2.33982942 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24019.6 secs total energy = -3229.45940467 Ry estimated scf accuracy < 2.58789001 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24037.7 secs total energy = -3229.47740386 Ry estimated scf accuracy < 2.67651451 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24055.3 secs total energy = -3229.49069257 Ry estimated scf accuracy < 2.24826353 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24071.7 secs total energy = -3229.58458096 Ry estimated scf accuracy < 1.77858876 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24095.0 secs total energy = -3229.45095637 Ry estimated scf accuracy < 2.71659110 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24112.7 secs total energy = -3229.44157397 Ry estimated scf accuracy < 2.74643701 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24128.8 secs total energy = -3229.46127768 Ry estimated scf accuracy < 2.53216962 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24144.8 secs total energy = -3229.44082027 Ry estimated scf accuracy < 2.57499456 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24163.7 secs total energy = -3229.45959673 Ry estimated scf accuracy < 2.61769536 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24179.5 secs total energy = -3229.45924772 Ry estimated scf accuracy < 2.33984834 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24195.4 secs total energy = -3229.45939672 Ry estimated scf accuracy < 2.58792796 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24210.9 secs total energy = -3229.47741414 Ry estimated scf accuracy < 2.67642632 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24226.4 secs total energy = -3229.49065742 Ry estimated scf accuracy < 2.24859091 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24242.2 secs total energy = -3229.58452852 Ry estimated scf accuracy < 1.77978553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24257.9 secs total energy = -3229.45094787 Ry estimated scf accuracy < 2.71671638 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24273.6 secs total energy = -3229.44152416 Ry estimated scf accuracy < 2.74659234 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24289.3 secs total energy = -3229.46125868 Ry estimated scf accuracy < 2.53229115 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24305.2 secs total energy = -3229.44081755 Ry estimated scf accuracy < 2.57502091 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24320.9 secs total energy = -3229.45957544 Ry estimated scf accuracy < 2.61791526 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24337.2 secs total energy = -3229.45925630 Ry estimated scf accuracy < 2.33954961 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24354.6 secs total energy = -3229.45938567 Ry estimated scf accuracy < 2.58798709 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24371.8 secs total energy = -3229.47741258 Ry estimated scf accuracy < 2.67685338 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24388.0 secs total energy = -3229.49067920 Ry estimated scf accuracy < 2.24789027 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24404.2 secs total energy = -3229.58455318 Ry estimated scf accuracy < 1.78015351 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24420.1 secs total energy = -3229.45123033 Ry estimated scf accuracy < 2.71303359 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24436.8 secs total energy = -3229.44155503 Ry estimated scf accuracy < 2.74692067 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24458.4 secs total energy = -3229.46128281 Ry estimated scf accuracy < 2.53221673 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24476.0 secs total energy = -3229.44081092 Ry estimated scf accuracy < 2.57493811 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24493.8 secs total energy = -3229.45957540 Ry estimated scf accuracy < 2.61799730 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24510.6 secs total energy = -3229.45923811 Ry estimated scf accuracy < 2.33979964 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24526.1 secs total energy = -3229.45939271 Ry estimated scf accuracy < 2.58777390 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24541.9 secs total energy = -3229.47742116 Ry estimated scf accuracy < 2.67641638 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24557.2 secs total energy = -3229.49068886 Ry estimated scf accuracy < 2.24798960 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24573.6 secs total energy = -3229.58455418 Ry estimated scf accuracy < 1.77987058 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24590.6 secs total energy = -3229.45092506 Ry estimated scf accuracy < 2.71693605 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24607.8 secs total energy = -3229.44155758 Ry estimated scf accuracy < 2.74627242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24628.7 secs total energy = -3229.46126914 Ry estimated scf accuracy < 2.53248484 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24644.2 secs total energy = -3229.44081714 Ry estimated scf accuracy < 2.57501741 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24659.5 secs total energy = -3229.45959232 Ry estimated scf accuracy < 2.61767842 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24675.2 secs total energy = -3229.45924027 Ry estimated scf accuracy < 2.33963240 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24690.7 secs total energy = -3229.45938570 Ry estimated scf accuracy < 2.58822852 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24706.7 secs total energy = -3229.47741030 Ry estimated scf accuracy < 2.67645326 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24724.7 secs total energy = -3229.49064025 Ry estimated scf accuracy < 2.24856620 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24742.4 secs total energy = -3229.58453893 Ry estimated scf accuracy < 1.78033951 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24759.9 secs total energy = -3229.45121974 Ry estimated scf accuracy < 2.71351760 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24777.5 secs total energy = -3229.44154804 Ry estimated scf accuracy < 2.74664436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24795.3 secs total energy = -3229.46127263 Ry estimated scf accuracy < 2.53227776 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24812.9 secs total energy = -3229.44080230 Ry estimated scf accuracy < 2.57506593 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24833.0 secs total energy = -3229.45955142 Ry estimated scf accuracy < 2.61808029 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24850.4 secs total energy = -3229.45923313 Ry estimated scf accuracy < 2.33975302 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24867.8 secs total energy = -3229.45938418 Ry estimated scf accuracy < 2.58782994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24884.9 secs total energy = -3229.47740561 Ry estimated scf accuracy < 2.67643333 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24902.0 secs total energy = -3229.49068407 Ry estimated scf accuracy < 2.24818056 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24920.2 secs total energy = -3229.58456335 Ry estimated scf accuracy < 1.78014917 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24937.4 secs total energy = -3229.45090570 Ry estimated scf accuracy < 2.71653808 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24965.1 secs total energy = -3229.44154505 Ry estimated scf accuracy < 2.74651008 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24981.4 secs total energy = -3229.46129648 Ry estimated scf accuracy < 2.53216153 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24997.6 secs total energy = -3229.44080736 Ry estimated scf accuracy < 2.57490778 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25014.5 secs total energy = -3229.45958366 Ry estimated scf accuracy < 2.61804914 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25029.9 secs total energy = -3229.45921802 Ry estimated scf accuracy < 2.33972692 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25046.2 secs total energy = -3229.45938870 Ry estimated scf accuracy < 2.58826999 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25062.0 secs total energy = -3229.47740469 Ry estimated scf accuracy < 2.67652722 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25081.9 secs total energy = -3229.49067066 Ry estimated scf accuracy < 2.24847990 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25098.2 secs total energy = -3229.58456286 Ry estimated scf accuracy < 1.77937559 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25116.0 secs total energy = -3229.45123609 Ry estimated scf accuracy < 2.71373427 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25131.6 secs total energy = -3229.44156846 Ry estimated scf accuracy < 2.74671170 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25147.5 secs total energy = -3229.46127938 Ry estimated scf accuracy < 2.53230964 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25163.7 secs total energy = -3229.44082115 Ry estimated scf accuracy < 2.57497512 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25180.5 secs total energy = -3229.45956903 Ry estimated scf accuracy < 2.61788063 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25203.3 secs total energy = -3229.45924704 Ry estimated scf accuracy < 2.33977926 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25220.3 secs total energy = -3229.45940393 Ry estimated scf accuracy < 2.58777838 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25236.2 secs total energy = -3229.47741716 Ry estimated scf accuracy < 2.67631293 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25253.7 secs total energy = -3229.49067462 Ry estimated scf accuracy < 2.24813096 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25269.9 secs total energy = -3229.58454203 Ry estimated scf accuracy < 1.78002622 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25285.9 secs total energy = -3229.45093907 Ry estimated scf accuracy < 2.71649480 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25301.4 secs total energy = -3229.44154719 Ry estimated scf accuracy < 2.74655224 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25318.4 secs total energy = -3229.46128343 Ry estimated scf accuracy < 2.53221060 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25334.7 secs total energy = -3229.44080281 Ry estimated scf accuracy < 2.57507416 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25350.5 secs total energy = -3229.45958443 Ry estimated scf accuracy < 2.61796888 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25366.2 secs total energy = -3229.45923277 Ry estimated scf accuracy < 2.33977805 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25383.1 secs total energy = -3229.45939170 Ry estimated scf accuracy < 2.58798035 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25398.5 secs total energy = -3229.47739827 Ry estimated scf accuracy < 2.67651033 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25415.7 secs total energy = -3229.49066996 Ry estimated scf accuracy < 2.24814537 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25433.9 secs total energy = -3229.58454197 Ry estimated scf accuracy < 1.77978401 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25453.2 secs total energy = -3229.45123618 Ry estimated scf accuracy < 2.71352609 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25468.8 secs total energy = -3229.44153958 Ry estimated scf accuracy < 2.74696174 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25484.5 secs total energy = -3229.46126437 Ry estimated scf accuracy < 2.53223959 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25503.3 secs total energy = -3229.44081740 Ry estimated scf accuracy < 2.57505765 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25521.1 secs total energy = -3229.45957625 Ry estimated scf accuracy < 2.61792579 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25537.3 secs total energy = -3229.45925056 Ry estimated scf accuracy < 2.33974642 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25555.4 secs total energy = -3229.45939502 Ry estimated scf accuracy < 2.58781019 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25575.4 secs total energy = -3229.47740342 Ry estimated scf accuracy < 2.67646361 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25594.5 secs total energy = -3229.49067805 Ry estimated scf accuracy < 2.24799851 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25611.3 secs total energy = -3229.58455653 Ry estimated scf accuracy < 1.77985151 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25630.0 secs total energy = -3229.45093331 Ry estimated scf accuracy < 2.71612243 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25645.8 secs total energy = -3229.44155846 Ry estimated scf accuracy < 2.74653280 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25663.1 secs total energy = -3229.46128897 Ry estimated scf accuracy < 2.53213153 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25682.9 secs total energy = -3229.44081728 Ry estimated scf accuracy < 2.57503149 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25701.1 secs total energy = -3229.45959042 Ry estimated scf accuracy < 2.61800305 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25721.4 secs total energy = -3229.45923494 Ry estimated scf accuracy < 2.33996681 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25741.6 secs total energy = -3229.45938373 Ry estimated scf accuracy < 2.58792164 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25764.5 secs total energy = -3229.47740726 Ry estimated scf accuracy < 2.67649270 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25782.8 secs total energy = -3229.49067790 Ry estimated scf accuracy < 2.24796569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25804.0 secs total energy = -3229.58455693 Ry estimated scf accuracy < 1.77958345 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25820.9 secs total energy = -3229.45122541 Ry estimated scf accuracy < 2.71369583 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25837.8 secs total energy = -3229.44157345 Ry estimated scf accuracy < 2.74656243 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25854.4 secs total energy = -3229.46127837 Ry estimated scf accuracy < 2.53230219 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25870.4 secs total energy = -3229.44082466 Ry estimated scf accuracy < 2.57501127 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25888.4 secs total energy = -3229.45957926 Ry estimated scf accuracy < 2.61800766 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25904.1 secs total energy = -3229.45925718 Ry estimated scf accuracy < 2.33964963 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25919.8 secs total energy = -3229.45938921 Ry estimated scf accuracy < 2.58784117 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25935.6 secs total energy = -3229.47740822 Ry estimated scf accuracy < 2.67640118 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25954.6 secs total energy = -3229.49067740 Ry estimated scf accuracy < 2.24799272 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25972.5 secs total energy = -3229.58455274 Ry estimated scf accuracy < 1.77986280 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25991.0 secs total energy = -3229.45095152 Ry estimated scf accuracy < 2.71662557 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26009.7 secs total energy = -3229.44155265 Ry estimated scf accuracy < 2.74653825 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26027.2 secs total energy = -3229.46128140 Ry estimated scf accuracy < 2.53221072 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26043.3 secs total energy = -3229.44081454 Ry estimated scf accuracy < 2.57503743 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26058.9 secs total energy = -3229.45958210 Ry estimated scf accuracy < 2.61801870 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26074.8 secs total energy = -3229.45924493 Ry estimated scf accuracy < 2.33976711 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26091.1 secs total energy = -3229.45938539 Ry estimated scf accuracy < 2.58803589 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26107.3 secs total energy = -3229.47740134 Ry estimated scf accuracy < 2.67647795 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26125.6 secs total energy = -3229.49065771 Ry estimated scf accuracy < 2.24813349 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26143.0 secs total energy = -3229.58452934 Ry estimated scf accuracy < 1.78016352 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26170.8 secs total energy = -3229.45123916 Ry estimated scf accuracy < 2.71355297 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26187.3 secs total energy = -3229.44156643 Ry estimated scf accuracy < 2.74661608 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26204.1 secs total energy = -3229.46128142 Ry estimated scf accuracy < 2.53228015 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26227.1 secs total energy = -3229.44081906 Ry estimated scf accuracy < 2.57496899 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26246.4 secs total energy = -3229.45958003 Ry estimated scf accuracy < 2.61809358 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26264.0 secs total energy = -3229.45923998 Ry estimated scf accuracy < 2.33980969 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26279.6 secs total energy = -3229.45937933 Ry estimated scf accuracy < 2.58785232 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26295.2 secs total energy = -3229.47740149 Ry estimated scf accuracy < 2.67642495 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26310.7 secs total energy = -3229.49066201 Ry estimated scf accuracy < 2.24834366 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26326.5 secs total energy = -3229.58453632 Ry estimated scf accuracy < 1.78029107 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26342.2 secs total energy = -3229.45093478 Ry estimated scf accuracy < 2.71674733 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26361.0 secs total energy = -3229.44155078 Ry estimated scf accuracy < 2.74615446 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26377.6 secs total energy = -3229.46128201 Ry estimated scf accuracy < 2.53236236 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26395.4 secs total energy = -3229.44080916 Ry estimated scf accuracy < 2.57500907 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26414.4 secs total energy = -3229.45959805 Ry estimated scf accuracy < 2.61789897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26430.5 secs total energy = -3229.45923097 Ry estimated scf accuracy < 2.33963749 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26449.0 secs total energy = -3229.45937329 Ry estimated scf accuracy < 2.58832446 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26467.9 secs total energy = -3229.47740276 Ry estimated scf accuracy < 2.67689224 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26483.9 secs total energy = -3229.49065451 Ry estimated scf accuracy < 2.24821754 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26503.0 secs total energy = -3229.58455451 Ry estimated scf accuracy < 1.77964666 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26527.5 secs total energy = -3229.45123676 Ry estimated scf accuracy < 2.71354978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26549.6 secs total energy = -3229.44156783 Ry estimated scf accuracy < 2.74657496 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26567.4 secs total energy = -3229.46127901 Ry estimated scf accuracy < 2.53228751 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26583.0 secs total energy = -3229.44080856 Ry estimated scf accuracy < 2.57508638 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26598.7 secs total energy = -3229.45956872 Ry estimated scf accuracy < 2.61794874 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26614.3 secs total energy = -3229.45923375 Ry estimated scf accuracy < 2.33984021 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26632.8 secs total energy = -3229.45940097 Ry estimated scf accuracy < 2.58777843 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26652.8 secs total energy = -3229.47742508 Ry estimated scf accuracy < 2.67633061 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26677.8 secs total energy = -3229.49067968 Ry estimated scf accuracy < 2.24794055 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26693.6 secs total energy = -3229.58455266 Ry estimated scf accuracy < 1.77972223 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26709.4 secs total energy = -3229.45093772 Ry estimated scf accuracy < 2.71669522 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26725.1 secs total energy = -3229.44153525 Ry estimated scf accuracy < 2.74656398 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26741.1 secs total energy = -3229.46126593 Ry estimated scf accuracy < 2.53226586 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26761.0 secs total energy = -3229.44080793 Ry estimated scf accuracy < 2.57507177 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26777.1 secs total energy = -3229.45957105 Ry estimated scf accuracy < 2.61807696 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26800.1 secs total energy = -3229.45923882 Ry estimated scf accuracy < 2.33979321 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26815.8 secs total energy = -3229.45939073 Ry estimated scf accuracy < 2.58803109 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26831.5 secs total energy = -3229.47740919 Ry estimated scf accuracy < 2.67644188 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26848.0 secs total energy = -3229.49067647 Ry estimated scf accuracy < 2.24801485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26864.1 secs total energy = -3229.58452934 Ry estimated scf accuracy < 1.78013096 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26880.3 secs total energy = -3229.45094344 Ry estimated scf accuracy < 2.71637479 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26897.2 secs total energy = -3229.44154920 Ry estimated scf accuracy < 2.74649235 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26920.6 secs total energy = -3229.46128673 Ry estimated scf accuracy < 2.53212691 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 26936.3 secs total energy = -3229.44081084 Ry estimated scf accuracy < 2.57503321 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26955.8 secs total energy = -3229.45958017 Ry estimated scf accuracy < 2.61807897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26971.2 secs total energy = -3229.45923510 Ry estimated scf accuracy < 2.33979472 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26986.6 secs total energy = -3229.45939369 Ry estimated scf accuracy < 2.58797919 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27007.5 secs total energy = -3229.47740790 Ry estimated scf accuracy < 2.67650534 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27023.3 secs total energy = -3229.49067808 Ry estimated scf accuracy < 2.24777753 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27042.2 secs total energy = -3229.58455336 Ry estimated scf accuracy < 1.78010046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27057.8 secs total energy = -3229.45124003 Ry estimated scf accuracy < 2.71351238 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27073.3 secs total energy = -3229.44157136 Ry estimated scf accuracy < 2.74665250 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27089.3 secs total energy = -3229.46127830 Ry estimated scf accuracy < 2.53232871 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27105.6 secs total energy = -3229.44082174 Ry estimated scf accuracy < 2.57494264 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27132.2 secs total energy = -3229.45958130 Ry estimated scf accuracy < 2.61790337 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27147.8 secs total energy = -3229.45925205 Ry estimated scf accuracy < 2.33968811 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27164.4 secs total energy = -3229.45939635 Ry estimated scf accuracy < 2.58777390 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27187.8 secs total energy = -3229.47740720 Ry estimated scf accuracy < 2.67637648 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27203.3 secs total energy = -3229.49068257 Ry estimated scf accuracy < 2.24790599 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27219.5 secs total energy = -3229.58455299 Ry estimated scf accuracy < 1.78008244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27237.4 secs total energy = -3229.45095078 Ry estimated scf accuracy < 2.71651150 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27254.7 secs total energy = -3229.44155350 Ry estimated scf accuracy < 2.74619466 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27270.4 secs total energy = -3229.46128117 Ry estimated scf accuracy < 2.53244813 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27287.6 secs total energy = -3229.44081036 Ry estimated scf accuracy < 2.57511035 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27305.3 secs total energy = -3229.45957633 Ry estimated scf accuracy < 2.61810818 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27326.8 secs total energy = -3229.45923000 Ry estimated scf accuracy < 2.33982721 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27342.4 secs total energy = -3229.45938512 Ry estimated scf accuracy < 2.58799361 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27359.4 secs total energy = -3229.47740241 Ry estimated scf accuracy < 2.67649176 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27376.7 secs total energy = -3229.49066794 Ry estimated scf accuracy < 2.24802139 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27393.5 secs total energy = -3229.58455308 Ry estimated scf accuracy < 1.78022089 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27411.2 secs total energy = -3229.45093426 Ry estimated scf accuracy < 2.71644794 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27427.4 secs total energy = -3229.44156753 Ry estimated scf accuracy < 2.74624222 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27444.7 secs total energy = -3229.46130450 Ry estimated scf accuracy < 2.53206258 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27467.3 secs total energy = -3229.44081236 Ry estimated scf accuracy < 2.57506491 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27482.7 secs total energy = -3229.45959091 Ry estimated scf accuracy < 2.61788757 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27498.4 secs total energy = -3229.45923653 Ry estimated scf accuracy < 2.33984957 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27514.9 secs total energy = -3229.45938066 Ry estimated scf accuracy < 2.58804076 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27530.4 secs total energy = -3229.47738948 Ry estimated scf accuracy < 2.67651370 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27546.3 secs total energy = -3229.49065999 Ry estimated scf accuracy < 2.24834016 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27569.2 secs total energy = -3229.58455240 Ry estimated scf accuracy < 1.77969891 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27587.5 secs total energy = -3229.45093838 Ry estimated scf accuracy < 2.71660961 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27605.0 secs total energy = -3229.44156831 Ry estimated scf accuracy < 2.74627700 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27620.9 secs total energy = -3229.46127781 Ry estimated scf accuracy < 2.53230069 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27636.7 secs total energy = -3229.44081163 Ry estimated scf accuracy < 2.57512191 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27652.4 secs total energy = -3229.45958438 Ry estimated scf accuracy < 2.61805011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27668.6 secs total energy = -3229.45923461 Ry estimated scf accuracy < 2.33975308 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27684.6 secs total energy = -3229.45938945 Ry estimated scf accuracy < 2.58792326 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27700.6 secs total energy = -3229.47740859 Ry estimated scf accuracy < 2.67642105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27727.6 secs total energy = -3229.49067077 Ry estimated scf accuracy < 2.24804799 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27744.3 secs total energy = -3229.58456157 Ry estimated scf accuracy < 1.77985330 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27760.8 secs total energy = -3229.45095301 Ry estimated scf accuracy < 2.71662186 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27776.8 secs total energy = -3229.44156825 Ry estimated scf accuracy < 2.74616519 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27792.5 secs total energy = -3229.46128559 Ry estimated scf accuracy < 2.53226696 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27809.8 secs total energy = -3229.44082515 Ry estimated scf accuracy < 2.57509351 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27826.1 secs total energy = -3229.45958426 Ry estimated scf accuracy < 2.61786584 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27845.3 secs total energy = -3229.45924391 Ry estimated scf accuracy < 2.33965435 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27863.3 secs total energy = -3229.45939304 Ry estimated scf accuracy < 2.58797929 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27878.8 secs total energy = -3229.47739798 Ry estimated scf accuracy < 2.67643302 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27894.3 secs total energy = -3229.49066543 Ry estimated scf accuracy < 2.24808563 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27910.2 secs total energy = -3229.58454593 Ry estimated scf accuracy < 1.78019934 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27926.1 secs total energy = -3229.45124513 Ry estimated scf accuracy < 2.71377859 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27942.6 secs total energy = -3229.44156394 Ry estimated scf accuracy < 2.74662220 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27959.0 secs total energy = -3229.46128011 Ry estimated scf accuracy < 2.53241430 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27975.6 secs total energy = -3229.44082018 Ry estimated scf accuracy < 2.57503316 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28001.2 secs total energy = -3229.45957196 Ry estimated scf accuracy < 2.61802918 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28016.9 secs total energy = -3229.45923088 Ry estimated scf accuracy < 2.33978158 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28034.1 secs total energy = -3229.45938738 Ry estimated scf accuracy < 2.58781502 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28053.0 secs total energy = -3229.47739950 Ry estimated scf accuracy < 2.67642020 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28070.5 secs total energy = -3229.49067722 Ry estimated scf accuracy < 2.24800137 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28086.6 secs total energy = -3229.58455933 Ry estimated scf accuracy < 1.77992926 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28102.8 secs total energy = -3229.45095617 Ry estimated scf accuracy < 2.71658433 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28121.8 secs total energy = -3229.44154176 Ry estimated scf accuracy < 2.74628764 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28139.9 secs total energy = -3229.46128190 Ry estimated scf accuracy < 2.53233392 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28158.8 secs total energy = -3229.44081523 Ry estimated scf accuracy < 2.57510188 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28174.4 secs total energy = -3229.45956751 Ry estimated scf accuracy < 2.61815746 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28190.6 secs total energy = -3229.45922507 Ry estimated scf accuracy < 2.33984177 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28211.9 secs total energy = -3229.45938438 Ry estimated scf accuracy < 2.58806538 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28228.5 secs total energy = -3229.47739587 Ry estimated scf accuracy < 2.67652385 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28245.4 secs total energy = -3229.49067474 Ry estimated scf accuracy < 2.24799129 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28263.8 secs total energy = -3229.58455628 Ry estimated scf accuracy < 1.78023889 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28289.2 secs total energy = -3229.45122823 Ry estimated scf accuracy < 2.71345814 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28310.1 secs total energy = -3229.44155950 Ry estimated scf accuracy < 2.74689947 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28326.3 secs total energy = -3229.46129609 Ry estimated scf accuracy < 2.53215571 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28342.0 secs total energy = -3229.44080822 Ry estimated scf accuracy < 2.57496011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28360.4 secs total energy = -3229.45959152 Ry estimated scf accuracy < 2.61784618 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28376.2 secs total energy = -3229.45923318 Ry estimated scf accuracy < 2.33981981 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28392.5 secs total energy = -3229.45938249 Ry estimated scf accuracy < 2.58789655 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28408.9 secs total energy = -3229.47739383 Ry estimated scf accuracy < 2.67650239 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28429.0 secs total energy = -3229.49068709 Ry estimated scf accuracy < 2.24814088 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28452.6 secs total energy = -3229.58455206 Ry estimated scf accuracy < 1.77945425 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28468.0 secs total energy = -3229.45094772 Ry estimated scf accuracy < 2.71701969 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28483.4 secs total energy = -3229.44158266 Ry estimated scf accuracy < 2.74624296 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28499.1 secs total energy = -3229.46128214 Ry estimated scf accuracy < 2.53238019 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28514.9 secs total energy = -3229.44082005 Ry estimated scf accuracy < 2.57503938 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28530.5 secs total energy = -3229.45958523 Ry estimated scf accuracy < 2.61779151 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28546.5 secs total energy = -3229.45923480 Ry estimated scf accuracy < 2.33958228 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28562.7 secs total energy = -3229.45938759 Ry estimated scf accuracy < 2.58817246 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28586.1 secs total energy = -3229.47741379 Ry estimated scf accuracy < 2.67639277 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28602.3 secs total energy = -3229.49065033 Ry estimated scf accuracy < 2.24828583 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28623.8 secs total energy = -3229.58454075 Ry estimated scf accuracy < 1.78029144 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28639.6 secs total energy = -3229.45095265 Ry estimated scf accuracy < 2.71673603 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28655.7 secs total energy = -3229.44155975 Ry estimated scf accuracy < 2.74624432 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28678.9 secs total energy = -3229.46128455 Ry estimated scf accuracy < 2.53222362 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28694.9 secs total energy = -3229.44081392 Ry estimated scf accuracy < 2.57507224 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28711.1 secs total energy = -3229.45956660 Ry estimated scf accuracy < 2.61791663 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28727.0 secs total energy = -3229.45922636 Ry estimated scf accuracy < 2.33963781 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28742.8 secs total energy = -3229.45939288 Ry estimated scf accuracy < 2.58801417 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28758.8 secs total energy = -3229.47739763 Ry estimated scf accuracy < 2.67647308 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28774.9 secs total energy = -3229.49066491 Ry estimated scf accuracy < 2.24822288 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28795.9 secs total energy = -3229.58456087 Ry estimated scf accuracy < 1.78030390 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28821.3 secs total energy = -3229.45122668 Ry estimated scf accuracy < 2.71358371 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28837.1 secs total energy = -3229.44154323 Ry estimated scf accuracy < 2.74658468 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28853.1 secs total energy = -3229.46128609 Ry estimated scf accuracy < 2.53225815 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28869.3 secs total energy = -3229.44079355 Ry estimated scf accuracy < 2.57505470 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28885.5 secs total energy = -3229.45957267 Ry estimated scf accuracy < 2.61805704 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28913.4 secs total energy = -3229.45921341 Ry estimated scf accuracy < 2.33988553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28929.5 secs total energy = -3229.45939008 Ry estimated scf accuracy < 2.58789527 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28947.2 secs total energy = -3229.47739354 Ry estimated scf accuracy < 2.67656634 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28962.7 secs total energy = -3229.49068816 Ry estimated scf accuracy < 2.24830172 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 28978.8 secs total energy = -3229.58457123 Ry estimated scf accuracy < 1.77949710 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28994.8 secs total energy = -3229.45094267 Ry estimated scf accuracy < 2.71676360 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29013.8 secs total energy = -3229.44156354 Ry estimated scf accuracy < 2.74612504 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29031.7 secs total energy = -3229.46127210 Ry estimated scf accuracy < 2.53257623 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29049.2 secs total energy = -3229.44081839 Ry estimated scf accuracy < 2.57500461 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29068.1 secs total energy = -3229.45958762 Ry estimated scf accuracy < 2.61780543 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29086.7 secs total energy = -3229.45923258 Ry estimated scf accuracy < 2.33968340 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29117.8 secs total energy = -3229.45939664 Ry estimated scf accuracy < 2.58826277 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29135.3 secs total energy = -3229.47740876 Ry estimated scf accuracy < 2.67649762 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29152.9 secs total energy = -3229.49065618 Ry estimated scf accuracy < 2.24848466 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29171.0 secs total energy = -3229.58452822 Ry estimated scf accuracy < 1.77991253 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29191.0 secs total energy = -3229.45122026 Ry estimated scf accuracy < 2.71371912 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29208.5 secs total energy = -3229.44153662 Ry estimated scf accuracy < 2.74685783 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29226.3 secs total energy = -3229.46128574 Ry estimated scf accuracy < 2.53215206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29250.6 secs total energy = -3229.44080475 Ry estimated scf accuracy < 2.57505684 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29268.1 secs total energy = -3229.45957304 Ry estimated scf accuracy < 2.61799655 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29285.9 secs total energy = -3229.45922567 Ry estimated scf accuracy < 2.33993082 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29309.9 secs total energy = -3229.45939894 Ry estimated scf accuracy < 2.58786685 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29328.7 secs total energy = -3229.47740269 Ry estimated scf accuracy < 2.67650981 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29346.9 secs total energy = -3229.49068810 Ry estimated scf accuracy < 2.24814196 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29364.5 secs total energy = -3229.58456460 Ry estimated scf accuracy < 1.77907529 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29382.2 secs total energy = -3229.45093263 Ry estimated scf accuracy < 2.71636291 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29399.8 secs total energy = -3229.44155972 Ry estimated scf accuracy < 2.74630382 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29417.4 secs total energy = -3229.46129581 Ry estimated scf accuracy < 2.53217262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29435.2 secs total energy = -3229.44081848 Ry estimated scf accuracy < 2.57504331 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29457.1 secs total energy = -3229.45959430 Ry estimated scf accuracy < 2.61774184 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29474.7 secs total energy = -3229.45924571 Ry estimated scf accuracy < 2.33992978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29492.5 secs total energy = -3229.45940264 Ry estimated scf accuracy < 2.58791013 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29512.7 secs total energy = -3229.47741905 Ry estimated scf accuracy < 2.67640841 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29536.4 secs total energy = -3229.49069222 Ry estimated scf accuracy < 2.24788540 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29564.4 secs total energy = -3229.58456329 Ry estimated scf accuracy < 1.77906660 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29581.5 secs total energy = -3229.45124178 Ry estimated scf accuracy < 2.71370528 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29599.1 secs total energy = -3229.44156499 Ry estimated scf accuracy < 2.74681653 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29617.7 secs total energy = -3229.46127631 Ry estimated scf accuracy < 2.53228740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29642.6 secs total energy = -3229.44082419 Ry estimated scf accuracy < 2.57498320 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29663.3 secs total energy = -3229.45958974 Ry estimated scf accuracy < 2.61780694 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29681.9 secs total energy = -3229.45925992 Ry estimated scf accuracy < 2.33964438 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29699.4 secs total energy = -3229.45939434 Ry estimated scf accuracy < 2.58783144 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29718.0 secs total energy = -3229.47740971 Ry estimated scf accuracy < 2.67639355 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29736.8 secs total energy = -3229.49067435 Ry estimated scf accuracy < 2.24823084 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29758.9 secs total energy = -3229.58454381 Ry estimated scf accuracy < 1.77944435 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29776.4 secs total energy = -3229.45096476 Ry estimated scf accuracy < 2.71655590 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29796.6 secs total energy = -3229.44157291 Ry estimated scf accuracy < 2.74623459 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29815.3 secs total energy = -3229.46128360 Ry estimated scf accuracy < 2.53226900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29840.3 secs total energy = -3229.44082977 Ry estimated scf accuracy < 2.57514466 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29857.3 secs total energy = -3229.45957808 Ry estimated scf accuracy < 2.61785139 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29875.9 secs total energy = -3229.45925519 Ry estimated scf accuracy < 2.33960894 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29893.5 secs total energy = -3229.45939656 Ry estimated scf accuracy < 2.58795376 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29910.7 secs total energy = -3229.47741554 Ry estimated scf accuracy < 2.67636207 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29927.9 secs total energy = -3229.49067444 Ry estimated scf accuracy < 2.24790657 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29955.9 secs total energy = -3229.58452577 Ry estimated scf accuracy < 1.78005594 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29974.9 secs total energy = -3229.45094471 Ry estimated scf accuracy < 2.71658775 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29995.1 secs total energy = -3229.44155073 Ry estimated scf accuracy < 2.74647707 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30013.6 secs total energy = -3229.46128920 Ry estimated scf accuracy < 2.53222786 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30032.3 secs total energy = -3229.44081360 Ry estimated scf accuracy < 2.57510541 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30052.2 secs total energy = -3229.45958054 Ry estimated scf accuracy < 2.61801285 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30069.8 secs total energy = -3229.45922709 Ry estimated scf accuracy < 2.33984337 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30086.8 secs total energy = -3229.45938486 Ry estimated scf accuracy < 2.58803942 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30104.3 secs total energy = -3229.47739485 Ry estimated scf accuracy < 2.67652446 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30123.1 secs total energy = -3229.49066716 Ry estimated scf accuracy < 2.24809281 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30143.2 secs total energy = -3229.58456088 Ry estimated scf accuracy < 1.77967133 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30164.9 secs total energy = -3229.45124394 Ry estimated scf accuracy < 2.71355108 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30183.7 secs total energy = -3229.44157245 Ry estimated scf accuracy < 2.74660758 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30201.4 secs total energy = -3229.46127341 Ry estimated scf accuracy < 2.53233062 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30219.5 secs total energy = -3229.44082209 Ry estimated scf accuracy < 2.57501294 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30238.4 secs total energy = -3229.45958006 Ry estimated scf accuracy < 2.61778118 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30255.9 secs total energy = -3229.45924618 Ry estimated scf accuracy < 2.33967474 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30283.6 secs total energy = -3229.45939523 Ry estimated scf accuracy < 2.58783616 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30301.2 secs total energy = -3229.47740658 Ry estimated scf accuracy < 2.67641303 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30325.2 secs total energy = -3229.49068388 Ry estimated scf accuracy < 2.24794285 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30343.5 secs total energy = -3229.58456548 Ry estimated scf accuracy < 1.77962550 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30361.8 secs total energy = -3229.45095609 Ry estimated scf accuracy < 2.71664885 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30379.5 secs total energy = -3229.44154755 Ry estimated scf accuracy < 2.74641809 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30397.2 secs total energy = -3229.46128386 Ry estimated scf accuracy < 2.53216860 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30416.4 secs total energy = -3229.44081638 Ry estimated scf accuracy < 2.57508101 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30434.2 secs total energy = -3229.45956731 Ry estimated scf accuracy < 2.61815162 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30451.8 secs total energy = -3229.45923412 Ry estimated scf accuracy < 2.33983863 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30470.9 secs total energy = -3229.45939058 Ry estimated scf accuracy < 2.58798657 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30491.4 secs total energy = -3229.47740401 Ry estimated scf accuracy < 2.67644279 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30511.5 secs total energy = -3229.49066862 Ry estimated scf accuracy < 2.24816570 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30529.6 secs total energy = -3229.58454417 Ry estimated scf accuracy < 1.78017978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30547.3 secs total energy = -3229.45121821 Ry estimated scf accuracy < 2.71360232 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30565.1 secs total energy = -3229.44155203 Ry estimated scf accuracy < 2.74690764 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30583.1 secs total energy = -3229.46128620 Ry estimated scf accuracy < 2.53209518 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30603.3 secs total energy = -3229.44080967 Ry estimated scf accuracy < 2.57494795 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30624.5 secs total energy = -3229.45958956 Ry estimated scf accuracy < 2.61787396 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30649.0 secs total energy = -3229.45923284 Ry estimated scf accuracy < 2.33978548 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30666.6 secs total energy = -3229.45938680 Ry estimated scf accuracy < 2.58790052 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30684.2 secs total energy = -3229.47740230 Ry estimated scf accuracy < 2.67648640 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30711.4 secs total energy = -3229.49069217 Ry estimated scf accuracy < 2.24818375 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30729.8 secs total energy = -3229.58455358 Ry estimated scf accuracy < 1.77921075 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30747.5 secs total energy = -3229.45094915 Ry estimated scf accuracy < 2.71704945 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30764.9 secs total energy = -3229.44157383 Ry estimated scf accuracy < 2.74611467 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30783.3 secs total energy = -3229.46128430 Ry estimated scf accuracy < 2.53236268 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30801.5 secs total energy = -3229.44082918 Ry estimated scf accuracy < 2.57497906 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30821.2 secs total energy = -3229.45959558 Ry estimated scf accuracy < 2.61759339 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30847.5 secs total energy = -3229.45924214 Ry estimated scf accuracy < 2.33962049 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30865.1 secs total energy = -3229.45939573 Ry estimated scf accuracy < 2.58825119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30882.1 secs total energy = -3229.47740973 Ry estimated scf accuracy < 2.67643071 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30899.2 secs total energy = -3229.49065505 Ry estimated scf accuracy < 2.24821915 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30918.5 secs total energy = -3229.58454183 Ry estimated scf accuracy < 1.78011639 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30936.9 secs total energy = -3229.45124114 Ry estimated scf accuracy < 2.71379336 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30954.4 secs total energy = -3229.44156498 Ry estimated scf accuracy < 2.74666224 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 30979.6 secs total energy = -3229.46127308 Ry estimated scf accuracy < 2.53232706 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30998.1 secs total energy = -3229.44080920 Ry estimated scf accuracy < 2.57505458 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31016.3 secs total energy = -3229.45955638 Ry estimated scf accuracy < 2.61795167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31040.4 secs total energy = -3229.45924445 Ry estimated scf accuracy < 2.33962006 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31058.4 secs total energy = -3229.45939999 Ry estimated scf accuracy < 2.58773046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31076.4 secs total energy = -3229.47740764 Ry estimated scf accuracy < 2.67637279 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31094.3 secs total energy = -3229.49067963 Ry estimated scf accuracy < 2.24820185 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31112.5 secs total energy = -3229.58455228 Ry estimated scf accuracy < 1.77984088 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31130.8 secs total energy = -3229.45097630 Ry estimated scf accuracy < 2.71655970 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31148.7 secs total energy = -3229.44156617 Ry estimated scf accuracy < 2.74624847 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31170.6 secs total energy = -3229.46128926 Ry estimated scf accuracy < 2.53230092 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31188.9 secs total energy = -3229.44082062 Ry estimated scf accuracy < 2.57506298 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31207.1 secs total energy = -3229.45956422 Ry estimated scf accuracy < 2.61798174 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31225.2 secs total energy = -3229.45923154 Ry estimated scf accuracy < 2.33979293 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31245.6 secs total energy = -3229.45939255 Ry estimated scf accuracy < 2.58795513 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31277.6 secs total energy = -3229.47740219 Ry estimated scf accuracy < 2.67640969 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31295.2 secs total energy = -3229.49067325 Ry estimated scf accuracy < 2.24783473 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31315.3 secs total energy = -3229.58454456 Ry estimated scf accuracy < 1.78032229 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31332.1 secs total energy = -3229.45095639 Ry estimated scf accuracy < 2.71666188 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31348.7 secs total energy = -3229.44154949 Ry estimated scf accuracy < 2.74627373 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31366.4 secs total energy = -3229.46128027 Ry estimated scf accuracy < 2.53259744 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31384.7 secs total energy = -3229.44080960 Ry estimated scf accuracy < 2.57516489 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31404.2 secs total energy = -3229.45956354 Ry estimated scf accuracy < 2.61806978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31429.6 secs total energy = -3229.45923215 Ry estimated scf accuracy < 2.33975828 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31453.5 secs total energy = -3229.45938226 Ry estimated scf accuracy < 2.58796409 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31471.5 secs total energy = -3229.47738747 Ry estimated scf accuracy < 2.67646222 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31488.7 secs total energy = -3229.49066279 Ry estimated scf accuracy < 2.24814877 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31506.3 secs total energy = -3229.58455844 Ry estimated scf accuracy < 1.78005344 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31523.5 secs total energy = -3229.45124739 Ry estimated scf accuracy < 2.71349968 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31541.2 secs total energy = -3229.44157084 Ry estimated scf accuracy < 2.74661869 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31561.3 secs total energy = -3229.46129897 Ry estimated scf accuracy < 2.53224211 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31578.4 secs total energy = -3229.44081124 Ry estimated scf accuracy < 2.57501827 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31596.0 secs total energy = -3229.45957814 Ry estimated scf accuracy < 2.61796429 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31613.4 secs total energy = -3229.45922695 Ry estimated scf accuracy < 2.33975069 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31631.2 secs total energy = -3229.45938275 Ry estimated scf accuracy < 2.58780973 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31655.6 secs total energy = -3229.47739292 Ry estimated scf accuracy < 2.67644416 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31673.0 secs total energy = -3229.49067508 Ry estimated scf accuracy < 2.24814485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31690.6 secs total energy = -3229.58454982 Ry estimated scf accuracy < 1.77984405 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31708.2 secs total energy = -3229.45092653 Ry estimated scf accuracy < 2.71693922 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31725.8 secs total energy = -3229.44154525 Ry estimated scf accuracy < 2.74615054 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31743.5 secs total energy = -3229.46129253 Ry estimated scf accuracy < 2.53231031 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31762.1 secs total energy = -3229.44081025 Ry estimated scf accuracy < 2.57507986 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31785.2 secs total energy = -3229.45958990 Ry estimated scf accuracy < 2.61787887 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31802.6 secs total energy = -3229.45922420 Ry estimated scf accuracy < 2.33974361 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31820.2 secs total energy = -3229.45937627 Ry estimated scf accuracy < 2.58835722 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31837.3 secs total energy = -3229.47739344 Ry estimated scf accuracy < 2.67654354 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31854.8 secs total energy = -3229.49066697 Ry estimated scf accuracy < 2.24844953 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31875.3 secs total energy = -3229.58455636 Ry estimated scf accuracy < 1.77925743 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31892.7 secs total energy = -3229.45123542 Ry estimated scf accuracy < 2.71348105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31909.9 secs total energy = -3229.44156838 Ry estimated scf accuracy < 2.74656524 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31927.6 secs total energy = -3229.46129939 Ry estimated scf accuracy < 2.53217240 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 31945.5 secs total energy = -3229.44081977 Ry estimated scf accuracy < 2.57499375 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31962.9 secs total energy = -3229.45958380 Ry estimated scf accuracy < 2.61790379 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 31982.7 secs total energy = -3229.45924193 Ry estimated scf accuracy < 2.33969502 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32006.8 secs total energy = -3229.45940023 Ry estimated scf accuracy < 2.58781297 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32024.5 secs total energy = -3229.47741348 Ry estimated scf accuracy < 2.67636984 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32043.4 secs total energy = -3229.49067130 Ry estimated scf accuracy < 2.24846250 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32061.4 secs total energy = -3229.58452492 Ry estimated scf accuracy < 1.77990928 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32079.0 secs total energy = -3229.45094553 Ry estimated scf accuracy < 2.71695679 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32096.4 secs total energy = -3229.44155828 Ry estimated scf accuracy < 2.74623762 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32119.0 secs total energy = -3229.46128492 Ry estimated scf accuracy < 2.53236564 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32137.6 secs total energy = -3229.44082691 Ry estimated scf accuracy < 2.57496419 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32155.8 secs total energy = -3229.45958654 Ry estimated scf accuracy < 2.61776900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32175.9 secs total energy = -3229.45923962 Ry estimated scf accuracy < 2.33950765 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32195.8 secs total energy = -3229.45939224 Ry estimated scf accuracy < 2.58818253 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32213.0 secs total energy = -3229.47741395 Ry estimated scf accuracy < 2.67682634 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32230.3 secs total energy = -3229.49065045 Ry estimated scf accuracy < 2.24819946 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32248.1 secs total energy = -3229.58453802 Ry estimated scf accuracy < 1.78047770 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32266.1 secs total energy = -3229.45123276 Ry estimated scf accuracy < 2.71355251 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32284.1 secs total energy = -3229.44155237 Ry estimated scf accuracy < 2.74664693 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32312.4 secs total energy = -3229.46128460 Ry estimated scf accuracy < 2.53226734 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32330.2 secs total energy = -3229.44080630 Ry estimated scf accuracy < 2.57501571 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32347.5 secs total energy = -3229.45954859 Ry estimated scf accuracy < 2.61802571 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32365.0 secs total energy = -3229.45923184 Ry estimated scf accuracy < 2.33978661 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32382.8 secs total energy = -3229.45939252 Ry estimated scf accuracy < 2.58784312 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32401.2 secs total energy = -3229.47740688 Ry estimated scf accuracy < 2.67639960 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32419.5 secs total energy = -3229.49067229 Ry estimated scf accuracy < 2.24825724 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32437.9 secs total energy = -3229.58455446 Ry estimated scf accuracy < 1.78015058 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32456.5 secs total energy = -3229.45093900 Ry estimated scf accuracy < 2.71641862 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32474.6 secs total energy = -3229.44155739 Ry estimated scf accuracy < 2.74638857 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32492.8 secs total energy = -3229.46127726 Ry estimated scf accuracy < 2.53229430 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32521.3 secs total energy = -3229.44080575 Ry estimated scf accuracy < 2.57508496 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32540.6 secs total energy = -3229.45956910 Ry estimated scf accuracy < 2.61809988 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32558.9 secs total energy = -3229.45922867 Ry estimated scf accuracy < 2.33978365 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32577.4 secs total energy = -3229.45938729 Ry estimated scf accuracy < 2.58787034 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32595.2 secs total energy = -3229.47740859 Ry estimated scf accuracy < 2.67641727 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32627.4 secs total energy = -3229.49067842 Ry estimated scf accuracy < 2.24796968 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32645.0 secs total energy = -3229.58454768 Ry estimated scf accuracy < 1.78010295 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32662.5 secs total energy = -3229.45092635 Ry estimated scf accuracy < 2.71663169 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32680.0 secs total energy = -3229.44154916 Ry estimated scf accuracy < 2.74619042 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32697.7 secs total energy = -3229.46128298 Ry estimated scf accuracy < 2.53221161 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32715.4 secs total energy = -3229.44080508 Ry estimated scf accuracy < 2.57507762 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32732.9 secs total energy = -3229.45957967 Ry estimated scf accuracy < 2.61814721 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32750.3 secs total energy = -3229.45922962 Ry estimated scf accuracy < 2.33979310 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32767.4 secs total energy = -3229.45938900 Ry estimated scf accuracy < 2.58795450 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32784.7 secs total energy = -3229.47740017 Ry estimated scf accuracy < 2.67651052 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32802.2 secs total energy = -3229.49068073 Ry estimated scf accuracy < 2.24795101 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32819.9 secs total energy = -3229.58456981 Ry estimated scf accuracy < 1.77992126 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32838.5 secs total energy = -3229.45123037 Ry estimated scf accuracy < 2.71345265 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32859.1 secs total energy = -3229.44156901 Ry estimated scf accuracy < 2.74657958 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32883.7 secs total energy = -3229.46129073 Ry estimated scf accuracy < 2.53216333 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 32901.6 secs total energy = -3229.44081371 Ry estimated scf accuracy < 2.57500252 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32919.0 secs total energy = -3229.45959588 Ry estimated scf accuracy < 2.61788877 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32939.1 secs total energy = -3229.45923303 Ry estimated scf accuracy < 2.33983301 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32956.8 secs total energy = -3229.45938440 Ry estimated scf accuracy < 2.58786295 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32974.6 secs total energy = -3229.47740016 Ry estimated scf accuracy < 2.67650322 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32991.8 secs total energy = -3229.49068954 Ry estimated scf accuracy < 2.24803630 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33009.4 secs total energy = -3229.58457008 Ry estimated scf accuracy < 1.77924707 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33027.1 secs total energy = -3229.45094467 Ry estimated scf accuracy < 2.71661940 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33046.8 secs total energy = -3229.44157056 Ry estimated scf accuracy < 2.74626172 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33071.3 secs total energy = -3229.46127989 Ry estimated scf accuracy < 2.53236011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33089.7 secs total energy = -3229.44081795 Ry estimated scf accuracy < 2.57512723 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33108.3 secs total energy = -3229.45958987 Ry estimated scf accuracy < 2.61782761 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33128.6 secs total energy = -3229.45924425 Ry estimated scf accuracy < 2.33979507 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33150.1 secs total energy = -3229.45939370 Ry estimated scf accuracy < 2.58797428 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33167.4 secs total energy = -3229.47741379 Ry estimated scf accuracy < 2.67642769 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33185.0 secs total energy = -3229.49068150 Ry estimated scf accuracy < 2.24797083 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33203.0 secs total energy = -3229.58455036 Ry estimated scf accuracy < 1.77964763 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33221.6 secs total energy = -3229.45094522 Ry estimated scf accuracy < 2.71665155 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33239.8 secs total energy = -3229.44157822 Ry estimated scf accuracy < 2.74621606 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33258.5 secs total energy = -3229.46128102 Ry estimated scf accuracy < 2.53227729 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33280.2 secs total energy = -3229.44081758 Ry estimated scf accuracy < 2.57502510 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33299.1 secs total energy = -3229.45958455 Ry estimated scf accuracy < 2.61794851 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33316.6 secs total energy = -3229.45924721 Ry estimated scf accuracy < 2.33972504 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33336.0 secs total energy = -3229.45939067 Ry estimated scf accuracy < 2.58801521 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33353.9 secs total energy = -3229.47740236 Ry estimated scf accuracy < 2.67646401 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33378.1 secs total energy = -3229.49067070 Ry estimated scf accuracy < 2.24806832 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33397.2 secs total energy = -3229.58454381 Ry estimated scf accuracy < 1.77981652 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33417.6 secs total energy = -3229.45124843 Ry estimated scf accuracy < 2.71379786 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33439.1 secs total energy = -3229.44156775 Ry estimated scf accuracy < 2.74653133 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33456.5 secs total energy = -3229.46127541 Ry estimated scf accuracy < 2.53238686 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33474.0 secs total energy = -3229.44081463 Ry estimated scf accuracy < 2.57504660 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33490.9 secs total energy = -3229.45957998 Ry estimated scf accuracy < 2.61798045 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33508.4 secs total energy = -3229.45924048 Ry estimated scf accuracy < 2.33970953 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33525.6 secs total energy = -3229.45939254 Ry estimated scf accuracy < 2.58781582 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33542.7 secs total energy = -3229.47740711 Ry estimated scf accuracy < 2.67640954 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33560.5 secs total energy = -3229.49068204 Ry estimated scf accuracy < 2.24803818 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33578.5 secs total energy = -3229.58455303 Ry estimated scf accuracy < 1.77961545 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33595.9 secs total energy = -3229.45095634 Ry estimated scf accuracy < 2.71652922 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33613.3 secs total energy = -3229.44155430 Ry estimated scf accuracy < 2.74616873 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33631.1 secs total energy = -3229.46127867 Ry estimated scf accuracy < 2.53226806 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33649.0 secs total energy = -3229.44081256 Ry estimated scf accuracy < 2.57512509 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33666.4 secs total energy = -3229.45957486 Ry estimated scf accuracy < 2.61811063 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33685.5 secs total energy = -3229.45923168 Ry estimated scf accuracy < 2.33990758 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33703.3 secs total energy = -3229.45939026 Ry estimated scf accuracy < 2.58805824 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33720.9 secs total energy = -3229.47740452 Ry estimated scf accuracy < 2.67652704 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33739.3 secs total energy = -3229.49068012 Ry estimated scf accuracy < 2.24789298 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33757.3 secs total energy = -3229.58454021 Ry estimated scf accuracy < 1.77997418 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33775.2 secs total energy = -3229.45124720 Ry estimated scf accuracy < 2.71362560 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33792.9 secs total energy = -3229.44155010 Ry estimated scf accuracy < 2.74684814 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33813.9 secs total energy = -3229.46127943 Ry estimated scf accuracy < 2.53225820 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33831.8 secs total energy = -3229.44081571 Ry estimated scf accuracy < 2.57501485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33849.3 secs total energy = -3229.45958676 Ry estimated scf accuracy < 2.61787875 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33868.2 secs total energy = -3229.45924741 Ry estimated scf accuracy < 2.33977109 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33886.0 secs total energy = -3229.45939203 Ry estimated scf accuracy < 2.58788294 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33903.5 secs total energy = -3229.47740490 Ry estimated scf accuracy < 2.67646569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33921.8 secs total energy = -3229.49068701 Ry estimated scf accuracy < 2.24783881 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 33940.1 secs total energy = -3229.58455377 Ry estimated scf accuracy < 1.77965671 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33958.7 secs total energy = -3229.45094712 Ry estimated scf accuracy < 2.71637256 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33981.4 secs total energy = -3229.44156737 Ry estimated scf accuracy < 2.74624577 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34001.9 secs total energy = -3229.46128810 Ry estimated scf accuracy < 2.53217130 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34020.1 secs total energy = -3229.44081179 Ry estimated scf accuracy < 2.57512186 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34037.9 secs total energy = -3229.45959506 Ry estimated scf accuracy < 2.61792345 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34056.0 secs total energy = -3229.45923606 Ry estimated scf accuracy < 2.33986323 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34074.7 secs total energy = -3229.45938867 Ry estimated scf accuracy < 2.58801089 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34099.2 secs total energy = -3229.47740471 Ry estimated scf accuracy < 2.67651929 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34121.2 secs total energy = -3229.49068185 Ry estimated scf accuracy < 2.24787963 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34143.4 secs total energy = -3229.58455661 Ry estimated scf accuracy < 1.77965772 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34161.6 secs total energy = -3229.45094559 Ry estimated scf accuracy < 2.71668490 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34180.5 secs total energy = -3229.44156562 Ry estimated scf accuracy < 2.74645261 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34201.3 secs total energy = -3229.46128387 Ry estimated scf accuracy < 2.53215865 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34219.3 secs total energy = -3229.44081550 Ry estimated scf accuracy < 2.57513741 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34236.7 secs total energy = -3229.45959194 Ry estimated scf accuracy < 2.61782184 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34254.1 secs total energy = -3229.45924790 Ry estimated scf accuracy < 2.33972990 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34271.9 secs total energy = -3229.45938697 Ry estimated scf accuracy < 2.58801280 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34289.3 secs total energy = -3229.47740272 Ry estimated scf accuracy < 2.67648986 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34307.4 secs total energy = -3229.49068347 Ry estimated scf accuracy < 2.24798679 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34327.7 secs total energy = -3229.58455631 Ry estimated scf accuracy < 1.77951388 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34346.4 secs total energy = -3229.45124914 Ry estimated scf accuracy < 2.71374144 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34365.6 secs total energy = -3229.44156028 Ry estimated scf accuracy < 2.74659582 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34386.4 secs total energy = -3229.46127913 Ry estimated scf accuracy < 2.53226950 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34406.3 secs total energy = -3229.44081300 Ry estimated scf accuracy < 2.57501678 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34425.6 secs total energy = -3229.45958320 Ry estimated scf accuracy < 2.61794625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34450.4 secs total energy = -3229.45924416 Ry estimated scf accuracy < 2.33958184 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34468.0 secs total energy = -3229.45939416 Ry estimated scf accuracy < 2.58781995 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34485.7 secs total energy = -3229.47740790 Ry estimated scf accuracy < 2.67650451 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34507.3 secs total energy = -3229.49068506 Ry estimated scf accuracy < 2.24794670 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34527.9 secs total energy = -3229.58456613 Ry estimated scf accuracy < 1.77952676 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34547.6 secs total energy = -3229.45095186 Ry estimated scf accuracy < 2.71646569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34565.5 secs total energy = -3229.44155672 Ry estimated scf accuracy < 2.74623643 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34585.7 secs total energy = -3229.46128358 Ry estimated scf accuracy < 2.53216109 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34603.9 secs total energy = -3229.44081627 Ry estimated scf accuracy < 2.57505053 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34622.1 secs total energy = -3229.45958025 Ry estimated scf accuracy < 2.61801491 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34639.9 secs total energy = -3229.45924031 Ry estimated scf accuracy < 2.33980625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34661.0 secs total energy = -3229.45939470 Ry estimated scf accuracy < 2.58801758 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34678.5 secs total energy = -3229.47741023 Ry estimated scf accuracy < 2.67651316 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34698.6 secs total energy = -3229.49068387 Ry estimated scf accuracy < 2.24800807 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34717.6 secs total energy = -3229.58453941 Ry estimated scf accuracy < 1.77983451 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34735.7 secs total energy = -3229.45095779 Ry estimated scf accuracy < 2.71634190 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34756.4 secs total energy = -3229.44157708 Ry estimated scf accuracy < 2.74618642 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34774.2 secs total energy = -3229.46128998 Ry estimated scf accuracy < 2.53223725 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34792.3 secs total energy = -3229.44082296 Ry estimated scf accuracy < 2.57503786 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34809.8 secs total energy = -3229.45958234 Ry estimated scf accuracy < 2.61799953 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34828.0 secs total energy = -3229.45924237 Ry estimated scf accuracy < 2.33980119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34846.7 secs total energy = -3229.45940063 Ry estimated scf accuracy < 2.58793573 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34865.5 secs total energy = -3229.47741339 Ry estimated scf accuracy < 2.67645806 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34886.7 secs total energy = -3229.49067262 Ry estimated scf accuracy < 2.24784453 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34911.2 secs total energy = -3229.58452811 Ry estimated scf accuracy < 1.78037718 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34931.7 secs total energy = -3229.45122822 Ry estimated scf accuracy < 2.71367994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34949.4 secs total energy = -3229.44157040 Ry estimated scf accuracy < 2.74661577 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34968.1 secs total energy = -3229.46127445 Ry estimated scf accuracy < 2.53239420 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 34989.5 secs total energy = -3229.44081204 Ry estimated scf accuracy < 2.57508083 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35007.7 secs total energy = -3229.45957944 Ry estimated scf accuracy < 2.61801521 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35030.9 secs total energy = -3229.45923107 Ry estimated scf accuracy < 2.33995258 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35048.6 secs total energy = -3229.45938174 Ry estimated scf accuracy < 2.58789459 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35066.3 secs total energy = -3229.47739816 Ry estimated scf accuracy < 2.67652150 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35085.8 secs total energy = -3229.49068281 Ry estimated scf accuracy < 2.24790612 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35103.5 secs total energy = -3229.58454511 Ry estimated scf accuracy < 1.78007720 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35121.7 secs total energy = -3229.45094075 Ry estimated scf accuracy < 2.71681331 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35142.9 secs total energy = -3229.44155773 Ry estimated scf accuracy < 2.74648231 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35168.4 secs total energy = -3229.46127797 Ry estimated scf accuracy < 2.53237967 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35187.3 secs total energy = -3229.44080983 Ry estimated scf accuracy < 2.57506029 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35206.1 secs total energy = -3229.45959400 Ry estimated scf accuracy < 2.61786126 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35224.9 secs total energy = -3229.45922838 Ry estimated scf accuracy < 2.33972905 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35243.9 secs total energy = -3229.45937727 Ry estimated scf accuracy < 2.58836785 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35262.6 secs total energy = -3229.47739521 Ry estimated scf accuracy < 2.67654027 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35281.6 secs total energy = -3229.49065252 Ry estimated scf accuracy < 2.24838139 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35302.9 secs total energy = -3229.58453850 Ry estimated scf accuracy < 1.77958142 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35327.9 secs total energy = -3229.45095202 Ry estimated scf accuracy < 2.71670790 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35345.8 secs total energy = -3229.44156652 Ry estimated scf accuracy < 2.74619550 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35363.6 secs total energy = -3229.46129061 Ry estimated scf accuracy < 2.53222021 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35381.7 secs total energy = -3229.44081138 Ry estimated scf accuracy < 2.57526047 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35399.5 secs total energy = -3229.45956992 Ry estimated scf accuracy < 2.61798105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35421.3 secs total energy = -3229.45922273 Ry estimated scf accuracy < 2.33977937 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35446.1 secs total energy = -3229.45939278 Ry estimated scf accuracy < 2.58797638 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35463.7 secs total energy = -3229.47740672 Ry estimated scf accuracy < 2.67640829 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35481.3 secs total energy = -3229.49066510 Ry estimated scf accuracy < 2.24820119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35499.5 secs total energy = -3229.58455290 Ry estimated scf accuracy < 1.77998408 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35517.4 secs total energy = -3229.45124177 Ry estimated scf accuracy < 2.71385480 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35535.3 secs total energy = -3229.44155216 Ry estimated scf accuracy < 2.74660658 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35553.9 secs total energy = -3229.46127405 Ry estimated scf accuracy < 2.53247467 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35580.2 secs total energy = -3229.44081395 Ry estimated scf accuracy < 2.57496469 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35600.7 secs total energy = -3229.45957045 Ry estimated scf accuracy < 2.61796535 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35618.3 secs total energy = -3229.45923545 Ry estimated scf accuracy < 2.33959915 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35636.2 secs total energy = -3229.45938809 Ry estimated scf accuracy < 2.58777776 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35653.9 secs total energy = -3229.47740782 Ry estimated scf accuracy < 2.67678527 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35671.4 secs total energy = -3229.49068917 Ry estimated scf accuracy < 2.24799364 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35694.1 secs total energy = -3229.58455351 Ry estimated scf accuracy < 1.77972476 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35714.2 secs total energy = -3229.45096582 Ry estimated scf accuracy < 2.71650141 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35731.8 secs total energy = -3229.44154607 Ry estimated scf accuracy < 2.74654835 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35749.6 secs total energy = -3229.46128511 Ry estimated scf accuracy < 2.53221097 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35767.6 secs total energy = -3229.44081126 Ry estimated scf accuracy < 2.57510308 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35786.2 secs total energy = -3229.45957358 Ry estimated scf accuracy < 2.61782913 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35807.8 secs total energy = -3229.45922780 Ry estimated scf accuracy < 2.33986749 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35831.0 secs total energy = -3229.45938913 Ry estimated scf accuracy < 2.58807456 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35848.4 secs total energy = -3229.47742372 Ry estimated scf accuracy < 2.67642413 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35866.1 secs total energy = -3229.49068320 Ry estimated scf accuracy < 2.24786352 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35884.2 secs total energy = -3229.58454326 Ry estimated scf accuracy < 1.77992895 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35902.0 secs total energy = -3229.45123913 Ry estimated scf accuracy < 2.71351288 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35920.8 secs total energy = -3229.44156892 Ry estimated scf accuracy < 2.74656249 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35939.7 secs total energy = -3229.46129185 Ry estimated scf accuracy < 2.53233249 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35960.8 secs total energy = -3229.44081006 Ry estimated scf accuracy < 2.57503210 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35985.0 secs total energy = -3229.45957900 Ry estimated scf accuracy < 2.61796937 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36003.3 secs total energy = -3229.45923375 Ry estimated scf accuracy < 2.33973312 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36020.9 secs total energy = -3229.45939176 Ry estimated scf accuracy < 2.58781251 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36038.6 secs total energy = -3229.47741265 Ry estimated scf accuracy < 2.67643504 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36057.3 secs total energy = -3229.49069015 Ry estimated scf accuracy < 2.24790207 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36079.4 secs total energy = -3229.58456908 Ry estimated scf accuracy < 1.77932547 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36099.1 secs total energy = -3229.45095722 Ry estimated scf accuracy < 2.71659750 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36125.2 secs total energy = -3229.44157724 Ry estimated scf accuracy < 2.74627760 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36142.7 secs total energy = -3229.46129154 Ry estimated scf accuracy < 2.53228072 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36160.2 secs total energy = -3229.44082587 Ry estimated scf accuracy < 2.57512939 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36177.5 secs total energy = -3229.45958493 Ry estimated scf accuracy < 2.61783267 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36195.0 secs total energy = -3229.45924490 Ry estimated scf accuracy < 2.33972427 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36212.1 secs total energy = -3229.45939608 Ry estimated scf accuracy < 2.58791902 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36231.6 secs total energy = -3229.47741919 Ry estimated scf accuracy < 2.67638501 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36249.5 secs total energy = -3229.49067565 Ry estimated scf accuracy < 2.24792839 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36273.4 secs total energy = -3229.58454486 Ry estimated scf accuracy < 1.77988464 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36290.8 secs total energy = -3229.45125001 Ry estimated scf accuracy < 2.71376679 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36308.0 secs total energy = -3229.44156221 Ry estimated scf accuracy < 2.74655127 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36325.7 secs total energy = -3229.46128671 Ry estimated scf accuracy < 2.53236674 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36344.6 secs total energy = -3229.44081133 Ry estimated scf accuracy < 2.57506775 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36362.9 secs total energy = -3229.45957740 Ry estimated scf accuracy < 2.61792684 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36382.4 secs total energy = -3229.45923802 Ry estimated scf accuracy < 2.33976973 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36400.2 secs total energy = -3229.45938290 Ry estimated scf accuracy < 2.58792844 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36418.2 secs total energy = -3229.47739942 Ry estimated scf accuracy < 2.67646695 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36442.2 secs total energy = -3229.49067305 Ry estimated scf accuracy < 2.24810891 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36459.8 secs total energy = -3229.58456483 Ry estimated scf accuracy < 1.77959763 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36477.9 secs total energy = -3229.45096551 Ry estimated scf accuracy < 2.71636989 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36496.4 secs total energy = -3229.44156517 Ry estimated scf accuracy < 2.74655926 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36523.0 secs total energy = -3229.46128117 Ry estimated scf accuracy < 2.53226561 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36540.8 secs total energy = -3229.44081850 Ry estimated scf accuracy < 2.57513276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36560.9 secs total energy = -3229.45956791 Ry estimated scf accuracy < 2.61801302 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36578.8 secs total energy = -3229.45923735 Ry estimated scf accuracy < 2.33965294 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36598.2 secs total energy = -3229.45938754 Ry estimated scf accuracy < 2.58796242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36618.3 secs total energy = -3229.47739959 Ry estimated scf accuracy < 2.67646574 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36636.0 secs total energy = -3229.49066717 Ry estimated scf accuracy < 2.24798503 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36654.3 secs total energy = -3229.58454114 Ry estimated scf accuracy < 1.78029661 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36674.9 secs total energy = -3229.45094674 Ry estimated scf accuracy < 2.71669060 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36692.8 secs total energy = -3229.44157014 Ry estimated scf accuracy < 2.74625751 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36710.3 secs total energy = -3229.46128879 Ry estimated scf accuracy < 2.53229021 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36729.4 secs total energy = -3229.44081706 Ry estimated scf accuracy < 2.57506137 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36748.0 secs total energy = -3229.45957343 Ry estimated scf accuracy < 2.61795818 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36767.0 secs total energy = -3229.45923177 Ry estimated scf accuracy < 2.33973951 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36787.6 secs total energy = -3229.45937656 Ry estimated scf accuracy < 2.58797117 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36814.6 secs total energy = -3229.47738724 Ry estimated scf accuracy < 2.67648060 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36831.8 secs total energy = -3229.49065755 Ry estimated scf accuracy < 2.24853919 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36851.4 secs total energy = -3229.58455367 Ry estimated scf accuracy < 1.78009313 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36869.2 secs total energy = -3229.45125421 Ry estimated scf accuracy < 2.71375625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36892.7 secs total energy = -3229.44156957 Ry estimated scf accuracy < 2.74657294 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36913.3 secs total energy = -3229.46127805 Ry estimated scf accuracy < 2.53250815 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36933.8 secs total energy = -3229.44080804 Ry estimated scf accuracy < 2.57503376 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36952.6 secs total energy = -3229.45956776 Ry estimated scf accuracy < 2.61804607 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36970.4 secs total energy = -3229.45923960 Ry estimated scf accuracy < 2.33955854 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 36987.9 secs total energy = -3229.45937139 Ry estimated scf accuracy < 2.58779283 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37005.5 secs total energy = -3229.47740316 Ry estimated scf accuracy < 2.67675421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37023.1 secs total energy = -3229.49068343 Ry estimated scf accuracy < 2.24791978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37041.3 secs total energy = -3229.58455377 Ry estimated scf accuracy < 1.77997111 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37058.8 secs total energy = -3229.45096802 Ry estimated scf accuracy < 2.71663592 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37076.5 secs total energy = -3229.44156578 Ry estimated scf accuracy < 2.74628488 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37100.7 secs total energy = -3229.46128531 Ry estimated scf accuracy < 2.53226249 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37119.4 secs total energy = -3229.44081435 Ry estimated scf accuracy < 2.57514839 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37137.8 secs total energy = -3229.45956876 Ry estimated scf accuracy < 2.61808276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37158.2 secs total energy = -3229.45922237 Ry estimated scf accuracy < 2.33983871 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37175.9 secs total energy = -3229.45938461 Ry estimated scf accuracy < 2.58798485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37193.5 secs total energy = -3229.47742137 Ry estimated scf accuracy < 2.67639010 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37212.5 secs total energy = -3229.49067719 Ry estimated scf accuracy < 2.24776405 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37234.7 secs total energy = -3229.58454850 Ry estimated scf accuracy < 1.78031195 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37253.0 secs total energy = -3229.45095163 Ry estimated scf accuracy < 2.71663569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37277.4 secs total energy = -3229.44156139 Ry estimated scf accuracy < 2.74621054 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37295.0 secs total energy = -3229.46128423 Ry estimated scf accuracy < 2.53238132 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37312.7 secs total energy = -3229.44080576 Ry estimated scf accuracy < 2.57513561 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37332.9 secs total energy = -3229.45957449 Ry estimated scf accuracy < 2.61803574 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37350.6 secs total energy = -3229.45922485 Ry estimated scf accuracy < 2.33981356 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37371.0 secs total energy = -3229.45936907 Ry estimated scf accuracy < 2.58809736 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37391.2 secs total energy = -3229.47738967 Ry estimated scf accuracy < 2.67647182 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37408.6 secs total energy = -3229.49065016 Ry estimated scf accuracy < 2.24852758 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37426.8 secs total energy = -3229.58453277 Ry estimated scf accuracy < 1.78027090 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37444.7 secs total energy = -3229.45124476 Ry estimated scf accuracy < 2.71375149 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37462.3 secs total energy = -3229.44154932 Ry estimated scf accuracy < 2.74658347 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37483.2 secs total energy = -3229.46128337 Ry estimated scf accuracy < 2.53228905 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37501.4 secs total energy = -3229.44079978 Ry estimated scf accuracy < 2.57511633 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37531.1 secs total energy = -3229.45956723 Ry estimated scf accuracy < 2.61821206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37548.8 secs total energy = -3229.45922670 Ry estimated scf accuracy < 2.33958011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37569.2 secs total energy = -3229.45937580 Ry estimated scf accuracy < 2.58779114 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37586.6 secs total energy = -3229.47740823 Ry estimated scf accuracy < 2.67679686 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37603.9 secs total energy = -3229.49069947 Ry estimated scf accuracy < 2.24748074 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37621.8 secs total energy = -3229.58454544 Ry estimated scf accuracy < 1.78033092 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37639.5 secs total energy = -3229.45093866 Ry estimated scf accuracy < 2.71664220 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37657.6 secs total energy = -3229.44156554 Ry estimated scf accuracy < 2.74624184 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37688.6 secs total energy = -3229.46128786 Ry estimated scf accuracy < 2.53231105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37706.2 secs total energy = -3229.44081393 Ry estimated scf accuracy < 2.57502025 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37723.6 secs total energy = -3229.45959732 Ry estimated scf accuracy < 2.61786377 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37741.0 secs total energy = -3229.45921238 Ry estimated scf accuracy < 2.33984127 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37758.7 secs total energy = -3229.45938104 Ry estimated scf accuracy < 2.58835135 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37776.3 secs total energy = -3229.47740901 Ry estimated scf accuracy < 2.67653497 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37794.2 secs total energy = -3229.49066270 Ry estimated scf accuracy < 2.24809861 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37825.0 secs total energy = -3229.58454262 Ry estimated scf accuracy < 1.77965241 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37849.2 secs total energy = -3229.45125016 Ry estimated scf accuracy < 2.71382242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37866.6 secs total energy = -3229.44156009 Ry estimated scf accuracy < 2.74655693 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37884.3 secs total energy = -3229.46126810 Ry estimated scf accuracy < 2.53243157 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37902.2 secs total energy = -3229.44080901 Ry estimated scf accuracy < 2.57511804 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37919.6 secs total energy = -3229.45956435 Ry estimated scf accuracy < 2.61799395 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37939.6 secs total energy = -3229.45924209 Ry estimated scf accuracy < 2.33971573 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37957.3 secs total energy = -3229.45940440 Ry estimated scf accuracy < 2.58778969 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37974.8 secs total energy = -3229.47742026 Ry estimated scf accuracy < 2.67636763 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37992.0 secs total energy = -3229.49068130 Ry estimated scf accuracy < 2.24774527 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38010.2 secs total energy = -3229.58454663 Ry estimated scf accuracy < 1.77997688 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38027.8 secs total energy = -3229.45096221 Ry estimated scf accuracy < 2.71644466 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38050.4 secs total energy = -3229.44152902 Ry estimated scf accuracy < 2.74656169 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38078.2 secs total energy = -3229.46126706 Ry estimated scf accuracy < 2.53230275 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38096.0 secs total energy = -3229.44081368 Ry estimated scf accuracy < 2.57504123 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38113.5 secs total energy = -3229.45957669 Ry estimated scf accuracy < 2.61810943 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38131.4 secs total energy = -3229.45922881 Ry estimated scf accuracy < 2.33986111 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38159.1 secs total energy = -3229.45938534 Ry estimated scf accuracy < 2.58804430 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38176.9 secs total energy = -3229.47739953 Ry estimated scf accuracy < 2.67652472 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38197.6 secs total energy = -3229.49066880 Ry estimated scf accuracy < 2.24793249 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38215.5 secs total energy = -3229.58454304 Ry estimated scf accuracy < 1.78030318 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38233.2 secs total energy = -3229.45123399 Ry estimated scf accuracy < 2.71332896 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38251.0 secs total energy = -3229.44156458 Ry estimated scf accuracy < 2.74664547 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38269.2 secs total energy = -3229.46128547 Ry estimated scf accuracy < 2.53234799 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38288.8 secs total energy = -3229.44081712 Ry estimated scf accuracy < 2.57503535 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38307.2 secs total energy = -3229.45957465 Ry estimated scf accuracy < 2.61805779 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38331.8 secs total energy = -3229.45924396 Ry estimated scf accuracy < 2.33970890 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38355.7 secs total energy = -3229.45938934 Ry estimated scf accuracy < 2.58779217 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38373.2 secs total energy = -3229.47740545 Ry estimated scf accuracy < 2.67641980 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38390.9 secs total energy = -3229.49069323 Ry estimated scf accuracy < 2.24781622 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38411.9 secs total energy = -3229.58455339 Ry estimated scf accuracy < 1.77992356 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38429.7 secs total energy = -3229.45094247 Ry estimated scf accuracy < 2.71658046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38448.9 secs total energy = -3229.44157183 Ry estimated scf accuracy < 2.74624479 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38469.4 secs total energy = -3229.46130106 Ry estimated scf accuracy < 2.53227864 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38487.3 secs total energy = -3229.44081121 Ry estimated scf accuracy < 2.57510055 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38508.5 secs total energy = -3229.45959135 Ry estimated scf accuracy < 2.61798767 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38526.2 secs total energy = -3229.45922989 Ry estimated scf accuracy < 2.33985336 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38544.0 secs total energy = -3229.45938541 Ry estimated scf accuracy < 2.58798251 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38561.8 secs total energy = -3229.47740547 Ry estimated scf accuracy < 2.67649162 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38579.7 secs total energy = -3229.49067457 Ry estimated scf accuracy < 2.24784599 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38599.9 secs total energy = -3229.58453980 Ry estimated scf accuracy < 1.77994608 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38625.0 secs total energy = -3229.45093981 Ry estimated scf accuracy < 2.71665325 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38644.6 secs total energy = -3229.44155397 Ry estimated scf accuracy < 2.74652960 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38669.0 secs total energy = -3229.46127278 Ry estimated scf accuracy < 2.53228258 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38687.0 secs total energy = -3229.44080977 Ry estimated scf accuracy < 2.57511309 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38704.5 secs total energy = -3229.45958322 Ry estimated scf accuracy < 2.61792794 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38722.2 secs total energy = -3229.45923498 Ry estimated scf accuracy < 2.33978385 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38740.0 secs total energy = -3229.45938781 Ry estimated scf accuracy < 2.58802661 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38765.8 secs total energy = -3229.47739989 Ry estimated scf accuracy < 2.67651563 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38784.2 secs total energy = -3229.49067173 Ry estimated scf accuracy < 2.24800423 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38803.1 secs total energy = -3229.58456424 Ry estimated scf accuracy < 1.77988251 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38821.7 secs total energy = -3229.45125214 Ry estimated scf accuracy < 2.71358421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38839.4 secs total energy = -3229.44157614 Ry estimated scf accuracy < 2.74653472 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38861.3 secs total energy = -3229.46128494 Ry estimated scf accuracy < 2.53234044 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38879.1 secs total energy = -3229.44082019 Ry estimated scf accuracy < 2.57493242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38898.9 secs total energy = -3229.45957536 Ry estimated scf accuracy < 2.61788838 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38917.1 secs total energy = -3229.45923747 Ry estimated scf accuracy < 2.33972364 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38937.5 secs total energy = -3229.45938356 Ry estimated scf accuracy < 2.58782095 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38955.0 secs total energy = -3229.47740215 Ry estimated scf accuracy < 2.67641427 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38973.0 secs total energy = -3229.49067744 Ry estimated scf accuracy < 2.24806030 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38992.3 secs total energy = -3229.58454230 Ry estimated scf accuracy < 1.78004959 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39010.6 secs total energy = -3229.45094063 Ry estimated scf accuracy < 2.71667907 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39029.1 secs total energy = -3229.44155246 Ry estimated scf accuracy < 2.74628958 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39048.6 secs total energy = -3229.46127546 Ry estimated scf accuracy < 2.53227436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39067.1 secs total energy = -3229.44080158 Ry estimated scf accuracy < 2.57522374 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39085.2 secs total energy = -3229.45956247 Ry estimated scf accuracy < 2.61817206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39105.2 secs total energy = -3229.45923196 Ry estimated scf accuracy < 2.33974578 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39130.3 secs total energy = -3229.45938562 Ry estimated scf accuracy < 2.58805723 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39148.4 secs total energy = -3229.47740519 Ry estimated scf accuracy < 2.67650340 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39167.0 secs total energy = -3229.49068751 Ry estimated scf accuracy < 2.24776261 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39185.6 secs total energy = -3229.58453397 Ry estimated scf accuracy < 1.78019050 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39203.6 secs total energy = -3229.45124318 Ry estimated scf accuracy < 2.71360046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39221.8 secs total energy = -3229.44156834 Ry estimated scf accuracy < 2.74654696 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39243.4 secs total energy = -3229.46129252 Ry estimated scf accuracy < 2.53225740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39270.1 secs total energy = -3229.44081857 Ry estimated scf accuracy < 2.57493443 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39287.5 secs total energy = -3229.45957991 Ry estimated scf accuracy < 2.61802465 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39305.5 secs total energy = -3229.45923090 Ry estimated scf accuracy < 2.33983584 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39323.4 secs total energy = -3229.45937489 Ry estimated scf accuracy < 2.58792942 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39344.4 secs total energy = -3229.47739317 Ry estimated scf accuracy < 2.67645330 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39362.4 secs total energy = -3229.49067818 Ry estimated scf accuracy < 2.24819569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39382.8 secs total energy = -3229.58454836 Ry estimated scf accuracy < 1.77961119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39403.8 secs total energy = -3229.45095891 Ry estimated scf accuracy < 2.71656579 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39421.9 secs total energy = -3229.44154447 Ry estimated scf accuracy < 2.74630841 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39447.1 secs total energy = -3229.46126904 Ry estimated scf accuracy < 2.53273168 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39466.2 secs total energy = -3229.44080674 Ry estimated scf accuracy < 2.57515293 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39490.5 secs total energy = -3229.45958204 Ry estimated scf accuracy < 2.61795288 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39508.3 secs total energy = -3229.45923651 Ry estimated scf accuracy < 2.33969797 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39525.9 secs total energy = -3229.45936886 Ry estimated scf accuracy < 2.58797841 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39543.6 secs total energy = -3229.47740189 Ry estimated scf accuracy < 2.67686475 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39561.0 secs total energy = -3229.49068014 Ry estimated scf accuracy < 2.24769989 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39578.8 secs total energy = -3229.58453711 Ry estimated scf accuracy < 1.77993927 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39596.8 secs total energy = -3229.45125118 Ry estimated scf accuracy < 2.71340514 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39621.5 secs total energy = -3229.44157947 Ry estimated scf accuracy < 2.74658255 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39639.3 secs total energy = -3229.46129999 Ry estimated scf accuracy < 2.53223242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39657.2 secs total energy = -3229.44081789 Ry estimated scf accuracy < 2.57504184 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39674.6 secs total energy = -3229.45957126 Ry estimated scf accuracy < 2.61792286 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39692.3 secs total energy = -3229.45918892 Ry estimated scf accuracy < 2.34059514 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39710.1 secs total energy = -3229.45937559 Ry estimated scf accuracy < 2.58800830 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39727.5 secs total energy = -3229.47742696 Ry estimated scf accuracy < 2.67638974 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39745.0 secs total energy = -3229.49068809 Ry estimated scf accuracy < 2.24769504 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39763.5 secs total energy = -3229.58454133 Ry estimated scf accuracy < 1.78008068 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39781.7 secs total energy = -3229.45094202 Ry estimated scf accuracy < 2.71656275 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39806.2 secs total energy = -3229.44156414 Ry estimated scf accuracy < 2.74628625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39827.7 secs total energy = -3229.46129534 Ry estimated scf accuracy < 2.53220009 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39845.7 secs total energy = -3229.44080196 Ry estimated scf accuracy < 2.57512093 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39863.3 secs total energy = -3229.45956827 Ry estimated scf accuracy < 2.61844625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39881.1 secs total energy = -3229.45922276 Ry estimated scf accuracy < 2.33994716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39898.8 secs total energy = -3229.45937840 Ry estimated scf accuracy < 2.58804435 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39916.8 secs total energy = -3229.47740700 Ry estimated scf accuracy < 2.67650167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39943.3 secs total energy = -3229.49067302 Ry estimated scf accuracy < 2.24785548 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39961.4 secs total energy = -3229.58453954 Ry estimated scf accuracy < 1.78022899 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39979.2 secs total energy = -3229.45093773 Ry estimated scf accuracy < 2.71656433 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 39996.6 secs total energy = -3229.44156341 Ry estimated scf accuracy < 2.74623575 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40014.6 secs total energy = -3229.46128878 Ry estimated scf accuracy < 2.53211336 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40032.9 secs total energy = -3229.44081344 Ry estimated scf accuracy < 2.57507681 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40053.4 secs total energy = -3229.45960199 Ry estimated scf accuracy < 2.61789010 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40072.2 secs total energy = -3229.45923369 Ry estimated scf accuracy < 2.33974282 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40097.5 secs total energy = -3229.45938343 Ry estimated scf accuracy < 2.58801075 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40115.7 secs total energy = -3229.47739998 Ry estimated scf accuracy < 2.67651907 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40133.8 secs total energy = -3229.49067142 Ry estimated scf accuracy < 2.24799284 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40151.6 secs total energy = -3229.58456000 Ry estimated scf accuracy < 1.77988418 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40169.5 secs total energy = -3229.45123669 Ry estimated scf accuracy < 2.71348716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40187.3 secs total energy = -3229.44155924 Ry estimated scf accuracy < 2.74688722 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40207.8 secs total energy = -3229.46127629 Ry estimated scf accuracy < 2.53232244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40225.5 secs total energy = -3229.44081666 Ry estimated scf accuracy < 2.57503407 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40243.5 secs total energy = -3229.45958770 Ry estimated scf accuracy < 2.61791829 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40261.8 secs total energy = -3229.45922998 Ry estimated scf accuracy < 2.33968509 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40280.1 secs total energy = -3229.45938285 Ry estimated scf accuracy < 2.58781298 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40300.4 secs total energy = -3229.47741032 Ry estimated scf accuracy < 2.67642478 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40324.7 secs total energy = -3229.49068894 Ry estimated scf accuracy < 2.24791262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40342.8 secs total energy = -3229.58456109 Ry estimated scf accuracy < 1.77964995 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40360.7 secs total energy = -3229.45093892 Ry estimated scf accuracy < 2.71663645 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40380.8 secs total energy = -3229.44156998 Ry estimated scf accuracy < 2.74627985 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40398.9 secs total energy = -3229.46129923 Ry estimated scf accuracy < 2.53227201 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40416.8 secs total energy = -3229.44081594 Ry estimated scf accuracy < 2.57514273 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40434.2 secs total energy = -3229.45959520 Ry estimated scf accuracy < 2.61770981 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40451.9 secs total energy = -3229.45923638 Ry estimated scf accuracy < 2.33974788 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40469.9 secs total energy = -3229.45938741 Ry estimated scf accuracy < 2.58806613 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40487.3 secs total energy = -3229.47740789 Ry estimated scf accuracy < 2.67643666 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40505.6 secs total energy = -3229.49068040 Ry estimated scf accuracy < 2.24786113 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40526.6 secs total energy = -3229.58455554 Ry estimated scf accuracy < 1.77957381 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40551.2 secs total energy = -3229.45095196 Ry estimated scf accuracy < 2.71665268 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40569.2 secs total energy = -3229.44157783 Ry estimated scf accuracy < 2.74625276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40586.8 secs total energy = -3229.46129384 Ry estimated scf accuracy < 2.53219994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40604.9 secs total energy = -3229.44081879 Ry estimated scf accuracy < 2.57506641 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40622.7 secs total energy = -3229.45957949 Ry estimated scf accuracy < 2.61796687 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40642.7 secs total energy = -3229.45923479 Ry estimated scf accuracy < 2.33970167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40667.3 secs total energy = -3229.45939554 Ry estimated scf accuracy < 2.58795030 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40685.3 secs total energy = -3229.47740199 Ry estimated scf accuracy < 2.67646418 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40705.6 secs total energy = -3229.49066768 Ry estimated scf accuracy < 2.24798298 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40723.1 secs total energy = -3229.58456206 Ry estimated scf accuracy < 1.77985754 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40741.2 secs total energy = -3229.45124199 Ry estimated scf accuracy < 2.71382241 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40758.8 secs total energy = -3229.44156393 Ry estimated scf accuracy < 2.74684022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40781.1 secs total energy = -3229.46128118 Ry estimated scf accuracy < 2.53228333 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40799.0 secs total energy = -3229.44081338 Ry estimated scf accuracy < 2.57501175 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40816.6 secs total energy = -3229.45957838 Ry estimated scf accuracy < 2.61784110 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40834.8 secs total energy = -3229.45923718 Ry estimated scf accuracy < 2.33976759 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40853.8 secs total energy = -3229.45938134 Ry estimated scf accuracy < 2.58787716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40876.9 secs total energy = -3229.47739188 Ry estimated scf accuracy < 2.67645685 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40894.6 secs total energy = -3229.49067520 Ry estimated scf accuracy < 2.24829414 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40912.8 secs total energy = -3229.58456518 Ry estimated scf accuracy < 1.77930394 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40930.4 secs total energy = -3229.45096891 Ry estimated scf accuracy < 2.71661900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40948.2 secs total energy = -3229.44157471 Ry estimated scf accuracy < 2.74624531 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 40975.9 secs total energy = -3229.46128927 Ry estimated scf accuracy < 2.53226878 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 40994.5 secs total energy = -3229.44081779 Ry estimated scf accuracy < 2.57513479 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41013.9 secs total energy = -3229.45957405 Ry estimated scf accuracy < 2.61797112 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41045.9 secs total energy = -3229.45923301 Ry estimated scf accuracy < 2.33970707 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41066.2 secs total energy = -3229.45938170 Ry estimated scf accuracy < 2.58796923 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41083.7 secs total energy = -3229.47740945 Ry estimated scf accuracy < 2.67640076 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41101.4 secs total energy = -3229.49067732 Ry estimated scf accuracy < 2.24790609 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41119.3 secs total energy = -3229.58454549 Ry estimated scf accuracy < 1.78005333 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41141.4 secs total energy = -3229.45096562 Ry estimated scf accuracy < 2.71669091 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41159.2 secs total energy = -3229.44156391 Ry estimated scf accuracy < 2.74627307 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41181.9 secs total energy = -3229.46128060 Ry estimated scf accuracy < 2.53233796 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41201.0 secs total energy = -3229.44081594 Ry estimated scf accuracy < 2.57511636 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41219.1 secs total energy = -3229.45957716 Ry estimated scf accuracy < 2.61789090 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41237.9 secs total energy = -3229.45923961 Ry estimated scf accuracy < 2.33957755 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41256.8 secs total energy = -3229.45938914 Ry estimated scf accuracy < 2.58799918 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41277.0 secs total energy = -3229.47739972 Ry estimated scf accuracy < 2.67645899 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41301.6 secs total energy = -3229.49067366 Ry estimated scf accuracy < 2.24800205 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41322.0 secs total energy = -3229.58455373 Ry estimated scf accuracy < 1.78035966 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41340.4 secs total energy = -3229.45123150 Ry estimated scf accuracy < 2.71366717 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41358.9 secs total energy = -3229.44155529 Ry estimated scf accuracy < 2.74684709 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41378.1 secs total energy = -3229.46129071 Ry estimated scf accuracy < 2.53209690 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41397.1 secs total energy = -3229.44079712 Ry estimated scf accuracy < 2.57509931 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41415.9 secs total energy = -3229.45956745 Ry estimated scf accuracy < 2.61820095 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41434.5 secs total energy = -3229.45920958 Ry estimated scf accuracy < 2.33984791 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41459.2 secs total energy = -3229.45937879 Ry estimated scf accuracy < 2.58788374 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41477.1 secs total energy = -3229.47738817 Ry estimated scf accuracy < 2.67654934 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41495.1 secs total energy = -3229.49069292 Ry estimated scf accuracy < 2.24818601 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41516.7 secs total energy = -3229.58455302 Ry estimated scf accuracy < 1.77958364 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41534.5 secs total energy = -3229.45095440 Ry estimated scf accuracy < 2.71711084 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41552.5 secs total energy = -3229.44157594 Ry estimated scf accuracy < 2.74632206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41570.3 secs total energy = -3229.46127273 Ry estimated scf accuracy < 2.53249344 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41588.8 secs total energy = -3229.44082505 Ry estimated scf accuracy < 2.57502441 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41609.0 secs total energy = -3229.45958513 Ry estimated scf accuracy < 2.61767988 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41627.8 secs total energy = -3229.45923094 Ry estimated scf accuracy < 2.33970805 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41652.3 secs total energy = -3229.45937815 Ry estimated scf accuracy < 2.58826751 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41669.7 secs total energy = -3229.47740662 Ry estimated scf accuracy < 2.67642388 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41687.3 secs total energy = -3229.49064427 Ry estimated scf accuracy < 2.24859316 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41707.4 secs total energy = -3229.58452446 Ry estimated scf accuracy < 1.78055694 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41732.1 secs total energy = -3229.45123190 Ry estimated scf accuracy < 2.71392496 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41749.9 secs total energy = -3229.44151305 Ry estimated scf accuracy < 2.74686046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41768.4 secs total energy = -3229.46126384 Ry estimated scf accuracy < 2.53218492 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41786.0 secs total energy = -3229.44078221 Ry estimated scf accuracy < 2.57508998 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41803.6 secs total energy = -3229.45956623 Ry estimated scf accuracy < 2.61809008 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41821.7 secs total energy = -3229.45921709 Ry estimated scf accuracy < 2.33974217 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41840.7 secs total energy = -3229.45936989 Ry estimated scf accuracy < 2.58792506 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41859.3 secs total energy = -3229.47738979 Ry estimated scf accuracy < 2.67690024 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41876.9 secs total energy = -3229.49069366 Ry estimated scf accuracy < 2.24816190 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41895.2 secs total energy = -3229.58457654 Ry estimated scf accuracy < 1.77947343 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41913.4 secs total energy = -3229.45095603 Ry estimated scf accuracy < 2.71659632 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41934.0 secs total energy = -3229.44154434 Ry estimated scf accuracy < 2.74655936 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41954.1 secs total energy = -3229.46125825 Ry estimated scf accuracy < 2.53239844 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 41974.1 secs total energy = -3229.44081672 Ry estimated scf accuracy < 2.57494597 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 41991.5 secs total energy = -3229.45958057 Ry estimated scf accuracy < 2.61777497 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42012.1 secs total energy = -3229.45922741 Ry estimated scf accuracy < 2.33959539 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42036.5 secs total energy = -3229.45939830 Ry estimated scf accuracy < 2.58809775 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42053.8 secs total energy = -3229.47743210 Ry estimated scf accuracy < 2.67638099 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42071.5 secs total energy = -3229.49066510 Ry estimated scf accuracy < 2.24837041 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42089.3 secs total energy = -3229.58455342 Ry estimated scf accuracy < 1.78024039 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42107.1 secs total energy = -3229.45122435 Ry estimated scf accuracy < 2.71356221 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42125.0 secs total energy = -3229.44154133 Ry estimated scf accuracy < 2.74696029 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42142.7 secs total energy = -3229.46126242 Ry estimated scf accuracy < 2.53231930 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42160.7 secs total energy = -3229.44080012 Ry estimated scf accuracy < 2.57502033 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42178.0 secs total energy = -3229.45956103 Ry estimated scf accuracy < 2.61800692 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42197.8 secs total energy = -3229.45922492 Ry estimated scf accuracy < 2.33977762 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42218.2 secs total energy = -3229.45938786 Ry estimated scf accuracy < 2.58784054 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42235.9 secs total energy = -3229.47741151 Ry estimated scf accuracy < 2.67640007 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42257.6 secs total energy = -3229.49068692 Ry estimated scf accuracy < 2.24821014 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42275.4 secs total energy = -3229.58455390 Ry estimated scf accuracy < 1.78017090 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42293.4 secs total energy = -3229.45092670 Ry estimated scf accuracy < 2.71677477 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42310.7 secs total energy = -3229.44154122 Ry estimated scf accuracy < 2.74649893 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42328.5 secs total energy = -3229.46127728 Ry estimated scf accuracy < 2.53229693 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42349.1 secs total energy = -3229.44080019 Ry estimated scf accuracy < 2.57510284 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42368.4 secs total energy = -3229.45957383 Ry estimated scf accuracy < 2.61804020 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42386.1 secs total energy = -3229.45921667 Ry estimated scf accuracy < 2.33967053 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42404.0 secs total energy = -3229.45939041 Ry estimated scf accuracy < 2.58824498 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42423.6 secs total energy = -3229.47741135 Ry estimated scf accuracy < 2.67648381 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42443.4 secs total energy = -3229.49067015 Ry estimated scf accuracy < 2.24832589 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42466.5 secs total energy = -3229.58455003 Ry estimated scf accuracy < 1.78002041 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42487.5 secs total energy = -3229.45123821 Ry estimated scf accuracy < 2.71379520 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42505.2 secs total energy = -3229.44155568 Ry estimated scf accuracy < 2.74664598 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42524.7 secs total energy = -3229.46127865 Ry estimated scf accuracy < 2.53223183 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42542.2 secs total energy = -3229.44080505 Ry estimated scf accuracy < 2.57505583 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42559.8 secs total energy = -3229.45956213 Ry estimated scf accuracy < 2.61797972 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42577.8 secs total energy = -3229.45923283 Ry estimated scf accuracy < 2.33978456 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42595.7 secs total energy = -3229.45939728 Ry estimated scf accuracy < 2.58788218 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42613.2 secs total energy = -3229.47740732 Ry estimated scf accuracy < 2.67642152 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42631.1 secs total energy = -3229.49068494 Ry estimated scf accuracy < 2.24811190 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42649.0 secs total energy = -3229.58455103 Ry estimated scf accuracy < 1.77974103 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42667.4 secs total energy = -3229.45096324 Ry estimated scf accuracy < 2.71644622 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42687.9 secs total energy = -3229.44153403 Ry estimated scf accuracy < 2.74631139 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42707.5 secs total energy = -3229.46127562 Ry estimated scf accuracy < 2.53229662 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42725.3 secs total energy = -3229.44081128 Ry estimated scf accuracy < 2.57505332 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42743.0 secs total energy = -3229.45957236 Ry estimated scf accuracy < 2.61803038 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42763.7 secs total energy = -3229.45923258 Ry estimated scf accuracy < 2.33976545 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42782.6 secs total energy = -3229.45939632 Ry estimated scf accuracy < 2.58797660 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42809.1 secs total energy = -3229.47741162 Ry estimated scf accuracy < 2.67644187 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42826.7 secs total energy = -3229.49068243 Ry estimated scf accuracy < 2.24779640 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42846.5 secs total energy = -3229.58455170 Ry estimated scf accuracy < 1.78037982 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42864.5 secs total energy = -3229.45120143 Ry estimated scf accuracy < 2.71332510 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42882.4 secs total energy = -3229.44155217 Ry estimated scf accuracy < 2.74659768 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42902.2 secs total energy = -3229.46128193 Ry estimated scf accuracy < 2.53216942 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 42920.2 secs total energy = -3229.44080150 Ry estimated scf accuracy < 2.57501413 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42938.2 secs total energy = -3229.45958280 Ry estimated scf accuracy < 2.61810283 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42958.4 secs total energy = -3229.45923392 Ry estimated scf accuracy < 2.33982262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42976.5 secs total energy = -3229.45938981 Ry estimated scf accuracy < 2.58792439 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 42994.2 secs total energy = -3229.47739789 Ry estimated scf accuracy < 2.67653113 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43011.7 secs total energy = -3229.49070176 Ry estimated scf accuracy < 2.24818259 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43029.6 secs total energy = -3229.58456062 Ry estimated scf accuracy < 1.77939866 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43048.7 secs total energy = -3229.45093021 Ry estimated scf accuracy < 2.71676387 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43067.0 secs total energy = -3229.44157007 Ry estimated scf accuracy < 2.74606694 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43085.4 secs total energy = -3229.46127974 Ry estimated scf accuracy < 2.53259609 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43104.8 secs total energy = -3229.44082155 Ry estimated scf accuracy < 2.57499389 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43123.6 secs total energy = -3229.45959803 Ry estimated scf accuracy < 2.61781994 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43144.8 secs total energy = -3229.45923294 Ry estimated scf accuracy < 2.33970541 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43162.8 secs total energy = -3229.45939292 Ry estimated scf accuracy < 2.58825160 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43180.9 secs total energy = -3229.47741362 Ry estimated scf accuracy < 2.67642714 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43200.1 secs total energy = -3229.49065638 Ry estimated scf accuracy < 2.24847805 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43219.6 secs total energy = -3229.58453398 Ry estimated scf accuracy < 1.77982951 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43242.5 secs total energy = -3229.45120845 Ry estimated scf accuracy < 2.71378343 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43261.6 secs total energy = -3229.44156220 Ry estimated scf accuracy < 2.74661407 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43279.6 secs total energy = -3229.46129883 Ry estimated scf accuracy < 2.53215410 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43299.5 secs total energy = -3229.44080115 Ry estimated scf accuracy < 2.57502391 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43317.4 secs total energy = -3229.45958486 Ry estimated scf accuracy < 2.61782670 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43335.9 secs total energy = -3229.45923580 Ry estimated scf accuracy < 2.33978247 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43355.2 secs total energy = -3229.45939119 Ry estimated scf accuracy < 2.58789599 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43375.3 secs total energy = -3229.47740062 Ry estimated scf accuracy < 2.67643009 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43393.3 secs total energy = -3229.49067619 Ry estimated scf accuracy < 2.24861900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43413.9 secs total energy = -3229.58455501 Ry estimated scf accuracy < 1.77900898 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43432.0 secs total energy = -3229.45095454 Ry estimated scf accuracy < 2.71659328 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43450.1 secs total energy = -3229.44157253 Ry estimated scf accuracy < 2.74624025 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43468.2 secs total energy = -3229.46129314 Ry estimated scf accuracy < 2.53217788 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43487.9 secs total energy = -3229.44081933 Ry estimated scf accuracy < 2.57513059 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43507.8 secs total energy = -3229.45958054 Ry estimated scf accuracy < 2.61793247 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43526.5 secs total energy = -3229.45924442 Ry estimated scf accuracy < 2.33973161 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43544.8 secs total energy = -3229.45938783 Ry estimated scf accuracy < 2.58788536 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43564.0 secs total energy = -3229.47742233 Ry estimated scf accuracy < 2.67674324 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43582.2 secs total energy = -3229.49068163 Ry estimated scf accuracy < 2.24773714 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43603.5 secs total energy = -3229.58452259 Ry estimated scf accuracy < 1.77979158 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43622.2 secs total energy = -3229.45094698 Ry estimated scf accuracy < 2.71657481 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43640.2 secs total energy = -3229.44156940 Ry estimated scf accuracy < 2.74625778 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43659.5 secs total energy = -3229.46129326 Ry estimated scf accuracy < 2.53223013 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43678.9 secs total energy = -3229.44081350 Ry estimated scf accuracy < 2.57504799 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43703.1 secs total energy = -3229.45958036 Ry estimated scf accuracy < 2.61786752 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43721.6 secs total energy = -3229.45924107 Ry estimated scf accuracy < 2.33980818 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43739.4 secs total energy = -3229.45939093 Ry estimated scf accuracy < 2.58801443 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43757.9 secs total energy = -3229.47741516 Ry estimated scf accuracy < 2.67642804 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43775.6 secs total energy = -3229.49068699 Ry estimated scf accuracy < 2.24751278 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43796.1 secs total energy = -3229.58454090 Ry estimated scf accuracy < 1.77973803 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43813.7 secs total energy = -3229.45125912 Ry estimated scf accuracy < 2.71380471 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43831.6 secs total energy = -3229.44157765 Ry estimated scf accuracy < 2.74660363 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43853.7 secs total energy = -3229.46128302 Ry estimated scf accuracy < 2.53234231 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43873.1 secs total energy = -3229.44081304 Ry estimated scf accuracy < 2.57510447 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43893.3 secs total energy = -3229.45957186 Ry estimated scf accuracy < 2.61798633 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43913.3 secs total energy = -3229.45924552 Ry estimated scf accuracy < 2.33969954 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43940.7 secs total energy = -3229.45938860 Ry estimated scf accuracy < 2.58773081 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43958.5 secs total energy = -3229.47741674 Ry estimated scf accuracy < 2.67631297 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43978.5 secs total energy = -3229.49068002 Ry estimated scf accuracy < 2.24768119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 43996.7 secs total energy = -3229.58455149 Ry estimated scf accuracy < 1.77995945 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44016.1 secs total energy = -3229.45097388 Ry estimated scf accuracy < 2.71661024 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44033.5 secs total energy = -3229.44157316 Ry estimated scf accuracy < 2.74627769 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44051.3 secs total energy = -3229.46129292 Ry estimated scf accuracy < 2.53224440 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44069.2 secs total energy = -3229.44081706 Ry estimated scf accuracy < 2.57512612 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44086.6 secs total energy = -3229.45957712 Ry estimated scf accuracy < 2.61792375 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44104.2 secs total energy = -3229.45923193 Ry estimated scf accuracy < 2.33968217 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44124.0 secs total energy = -3229.45938592 Ry estimated scf accuracy < 2.58797756 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44144.6 secs total energy = -3229.47740845 Ry estimated scf accuracy < 2.67639569 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44162.7 secs total energy = -3229.49066487 Ry estimated scf accuracy < 2.24781788 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44184.8 secs total energy = -3229.58454879 Ry estimated scf accuracy < 1.78034025 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44202.0 secs total energy = -3229.45095092 Ry estimated scf accuracy < 2.71665238 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44219.7 secs total energy = -3229.44156819 Ry estimated scf accuracy < 2.74624029 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44237.5 secs total energy = -3229.46128405 Ry estimated scf accuracy < 2.53221099 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44255.6 secs total energy = -3229.44080977 Ry estimated scf accuracy < 2.57509529 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44273.8 secs total energy = -3229.45956817 Ry estimated scf accuracy < 2.61815129 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44294.9 secs total energy = -3229.45922825 Ry estimated scf accuracy < 2.33977539 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44316.1 secs total energy = -3229.45938442 Ry estimated scf accuracy < 2.58808367 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44337.9 secs total energy = -3229.47739342 Ry estimated scf accuracy < 2.67649682 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44356.1 secs total energy = -3229.49066771 Ry estimated scf accuracy < 2.24813043 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44375.3 secs total energy = -3229.58455521 Ry estimated scf accuracy < 1.78007379 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44396.5 secs total energy = -3229.45125640 Ry estimated scf accuracy < 2.71361918 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44416.0 secs total energy = -3229.44157227 Ry estimated scf accuracy < 2.74652940 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44434.8 secs total energy = -3229.46128236 Ry estimated scf accuracy < 2.53231878 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44456.2 secs total energy = -3229.44081198 Ry estimated scf accuracy < 2.57503414 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44480.1 secs total energy = -3229.45957506 Ry estimated scf accuracy < 2.61809066 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44498.3 secs total energy = -3229.45923384 Ry estimated scf accuracy < 2.33974351 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44516.8 secs total energy = -3229.45938960 Ry estimated scf accuracy < 2.58788308 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44534.5 secs total energy = -3229.47740564 Ry estimated scf accuracy < 2.67643774 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44552.2 secs total energy = -3229.49067717 Ry estimated scf accuracy < 2.24805685 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44573.5 secs total energy = -3229.58455338 Ry estimated scf accuracy < 1.77975384 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44591.6 secs total energy = -3229.45096893 Ry estimated scf accuracy < 2.71653470 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44612.0 secs total energy = -3229.44156923 Ry estimated scf accuracy < 2.74629207 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44629.9 secs total energy = -3229.46127724 Ry estimated scf accuracy < 2.53243438 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44653.4 secs total energy = -3229.44081284 Ry estimated scf accuracy < 2.57510735 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44671.8 secs total energy = -3229.45957862 Ry estimated scf accuracy < 2.61801600 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44691.5 secs total energy = -3229.45924008 Ry estimated scf accuracy < 2.33974811 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44713.4 secs total energy = -3229.45938909 Ry estimated scf accuracy < 2.58803293 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44732.5 secs total energy = -3229.47740398 Ry estimated scf accuracy < 2.67644847 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44750.2 secs total energy = -3229.49066896 Ry estimated scf accuracy < 2.24772909 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44768.1 secs total energy = -3229.58454388 Ry estimated scf accuracy < 1.78032740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44787.9 secs total energy = -3229.45125282 Ry estimated scf accuracy < 2.71389359 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44805.7 secs total energy = -3229.44155742 Ry estimated scf accuracy < 2.74661663 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44827.0 secs total energy = -3229.46127830 Ry estimated scf accuracy < 2.53230847 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44845.3 secs total energy = -3229.44081138 Ry estimated scf accuracy < 2.57503304 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44870.2 secs total energy = -3229.45956983 Ry estimated scf accuracy < 2.61814186 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44887.9 secs total energy = -3229.45922918 Ry estimated scf accuracy < 2.33973374 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44907.3 secs total energy = -3229.45938388 Ry estimated scf accuracy < 2.58780761 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44925.2 secs total energy = -3229.47739378 Ry estimated scf accuracy < 2.67644025 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44942.7 secs total energy = -3229.49067068 Ry estimated scf accuracy < 2.24801496 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 44960.8 secs total energy = -3229.58456322 Ry estimated scf accuracy < 1.78016391 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44985.8 secs total energy = -3229.45095184 Ry estimated scf accuracy < 2.71648783 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45003.6 secs total energy = -3229.44153525 Ry estimated scf accuracy < 2.74648691 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45021.8 secs total energy = -3229.46127429 Ry estimated scf accuracy < 2.53231772 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45039.7 secs total energy = -3229.44080249 Ry estimated scf accuracy < 2.57504654 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45057.6 secs total energy = -3229.45958873 Ry estimated scf accuracy < 2.61789855 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45075.3 secs total energy = -3229.45922407 Ry estimated scf accuracy < 2.33976233 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45094.8 secs total energy = -3229.45937885 Ry estimated scf accuracy < 2.58790499 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45119.4 secs total energy = -3229.47739422 Ry estimated scf accuracy < 2.67656705 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45136.9 secs total energy = -3229.49066923 Ry estimated scf accuracy < 2.24822400 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45155.3 secs total energy = -3229.58457051 Ry estimated scf accuracy < 1.77990504 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45173.0 secs total energy = -3229.45123459 Ry estimated scf accuracy < 2.71366624 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45190.9 secs total energy = -3229.44155976 Ry estimated scf accuracy < 2.74696141 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45209.1 secs total energy = -3229.46126888 Ry estimated scf accuracy < 2.53223009 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45236.7 secs total energy = -3229.44081765 Ry estimated scf accuracy < 2.57499174 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45254.3 secs total energy = -3229.45958847 Ry estimated scf accuracy < 2.61772716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45275.0 secs total energy = -3229.45923078 Ry estimated scf accuracy < 2.33982909 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45292.7 secs total energy = -3229.45937620 Ry estimated scf accuracy < 2.58782219 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45312.9 secs total energy = -3229.47740416 Ry estimated scf accuracy < 2.67649091 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45330.7 secs total energy = -3229.49067710 Ry estimated scf accuracy < 2.24830820 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45348.5 secs total energy = -3229.58455547 Ry estimated scf accuracy < 1.78013680 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45367.7 secs total energy = -3229.45093777 Ry estimated scf accuracy < 2.71664489 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45385.4 secs total energy = -3229.44155490 Ry estimated scf accuracy < 2.74647129 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45407.6 secs total energy = -3229.46126934 Ry estimated scf accuracy < 2.53241516 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45430.1 secs total energy = -3229.44081142 Ry estimated scf accuracy < 2.57508406 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45448.0 secs total energy = -3229.45957725 Ry estimated scf accuracy < 2.61796705 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45471.0 secs total energy = -3229.45922329 Ry estimated scf accuracy < 2.33966372 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45488.6 secs total energy = -3229.45937494 Ry estimated scf accuracy < 2.58836046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45506.2 secs total energy = -3229.47740678 Ry estimated scf accuracy < 2.67651832 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45523.6 secs total energy = -3229.49067103 Ry estimated scf accuracy < 2.24829455 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45548.3 secs total energy = -3229.58456246 Ry estimated scf accuracy < 1.77976232 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45566.2 secs total energy = -3229.45094684 Ry estimated scf accuracy < 2.71665579 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45584.2 secs total energy = -3229.44155700 Ry estimated scf accuracy < 2.74627031 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45608.9 secs total energy = -3229.46127642 Ry estimated scf accuracy < 2.53225175 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45627.0 secs total energy = -3229.44080923 Ry estimated scf accuracy < 2.57507733 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45644.6 secs total energy = -3229.45956202 Ry estimated scf accuracy < 2.61803346 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45662.9 secs total energy = -3229.45922741 Ry estimated scf accuracy < 2.33975244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45680.7 secs total energy = -3229.45939802 Ry estimated scf accuracy < 2.58796528 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45698.2 secs total energy = -3229.47740694 Ry estimated scf accuracy < 2.67648214 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45722.1 secs total energy = -3229.49066842 Ry estimated scf accuracy < 2.24816112 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45740.2 secs total energy = -3229.58454907 Ry estimated scf accuracy < 1.78022296 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45761.9 secs total energy = -3229.45123538 Ry estimated scf accuracy < 2.71363844 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45779.7 secs total energy = -3229.44156021 Ry estimated scf accuracy < 2.74661849 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45797.6 secs total energy = -3229.46128156 Ry estimated scf accuracy < 2.53229897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45815.5 secs total energy = -3229.44080762 Ry estimated scf accuracy < 2.57502067 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45833.1 secs total energy = -3229.45957452 Ry estimated scf accuracy < 2.61795661 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45854.3 secs total energy = -3229.45923562 Ry estimated scf accuracy < 2.33975047 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45881.9 secs total energy = -3229.45938933 Ry estimated scf accuracy < 2.58788369 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45899.5 secs total energy = -3229.47739874 Ry estimated scf accuracy < 2.67647440 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45916.7 secs total energy = -3229.49068624 Ry estimated scf accuracy < 2.24802733 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 45934.5 secs total energy = -3229.58454891 Ry estimated scf accuracy < 1.77983718 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45952.2 secs total energy = -3229.45094753 Ry estimated scf accuracy < 2.71681088 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45970.8 secs total energy = -3229.44156157 Ry estimated scf accuracy < 2.74618533 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45990.6 secs total energy = -3229.46127305 Ry estimated scf accuracy < 2.53243864 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46010.1 secs total energy = -3229.44081219 Ry estimated scf accuracy < 2.57502933 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46028.9 secs total energy = -3229.45958157 Ry estimated scf accuracy < 2.61798689 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46047.8 secs total energy = -3229.45922201 Ry estimated scf accuracy < 2.33969231 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46065.7 secs total energy = -3229.45938662 Ry estimated scf accuracy < 2.58825352 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46083.4 secs total energy = -3229.47740114 Ry estimated scf accuracy < 2.67650785 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46102.4 secs total energy = -3229.49066038 Ry estimated scf accuracy < 2.24819600 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46122.4 secs total energy = -3229.58454927 Ry estimated scf accuracy < 1.77993421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46148.6 secs total energy = -3229.45094629 Ry estimated scf accuracy < 2.71672591 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46167.8 secs total energy = -3229.44156081 Ry estimated scf accuracy < 2.74618278 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46188.5 secs total energy = -3229.46128378 Ry estimated scf accuracy < 2.53222870 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46206.3 secs total energy = -3229.44080965 Ry estimated scf accuracy < 2.57518712 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46227.1 secs total energy = -3229.45957584 Ry estimated scf accuracy < 2.61788076 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46247.1 secs total energy = -3229.45922903 Ry estimated scf accuracy < 2.33981465 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46268.8 secs total energy = -3229.45939228 Ry estimated scf accuracy < 2.58796128 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46288.9 secs total energy = -3229.47739962 Ry estimated scf accuracy < 2.67643376 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46306.7 secs total energy = -3229.49067148 Ry estimated scf accuracy < 2.24813672 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46324.6 secs total energy = -3229.58455034 Ry estimated scf accuracy < 1.77995527 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46343.2 secs total energy = -3229.45124196 Ry estimated scf accuracy < 2.71375867 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46361.6 secs total energy = -3229.44155360 Ry estimated scf accuracy < 2.74659359 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46387.3 secs total energy = -3229.46127583 Ry estimated scf accuracy < 2.53228738 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46407.4 secs total energy = -3229.44081030 Ry estimated scf accuracy < 2.57506756 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46428.8 secs total energy = -3229.45956527 Ry estimated scf accuracy < 2.61818598 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46447.0 secs total energy = -3229.45923143 Ry estimated scf accuracy < 2.33965389 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46466.4 secs total energy = -3229.45939545 Ry estimated scf accuracy < 2.58780525 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46485.6 secs total energy = -3229.47740760 Ry estimated scf accuracy < 2.67643306 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46505.9 secs total energy = -3229.49069481 Ry estimated scf accuracy < 2.24791206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46528.7 secs total energy = -3229.58455525 Ry estimated scf accuracy < 1.77985889 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46546.4 secs total energy = -3229.45095682 Ry estimated scf accuracy < 2.71651425 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46565.8 secs total energy = -3229.44155878 Ry estimated scf accuracy < 2.74622592 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46583.7 secs total energy = -3229.46129087 Ry estimated scf accuracy < 2.53219206 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46601.8 secs total energy = -3229.44081549 Ry estimated scf accuracy < 2.57505997 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46620.1 secs total energy = -3229.45958578 Ry estimated scf accuracy < 2.61789152 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46637.8 secs total energy = -3229.45923429 Ry estimated scf accuracy < 2.33982264 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46662.2 secs total energy = -3229.45939497 Ry estimated scf accuracy < 2.58804699 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46681.1 secs total energy = -3229.47740806 Ry estimated scf accuracy < 2.67650869 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46698.6 secs total energy = -3229.49068627 Ry estimated scf accuracy < 2.24783001 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46717.8 secs total energy = -3229.58455379 Ry estimated scf accuracy < 1.77975551 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46735.6 secs total energy = -3229.45124928 Ry estimated scf accuracy < 2.71361383 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46755.9 secs total energy = -3229.44156515 Ry estimated scf accuracy < 2.74655639 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46776.6 secs total energy = -3229.46128238 Ry estimated scf accuracy < 2.53233689 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46794.5 secs total energy = -3229.44082241 Ry estimated scf accuracy < 2.57491448 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46818.8 secs total energy = -3229.45957766 Ry estimated scf accuracy < 2.61798022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46836.8 secs total energy = -3229.45923703 Ry estimated scf accuracy < 2.33981952 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46854.9 secs total energy = -3229.45938612 Ry estimated scf accuracy < 2.58785718 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46876.4 secs total energy = -3229.47740297 Ry estimated scf accuracy < 2.67642332 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46893.9 secs total energy = -3229.49068208 Ry estimated scf accuracy < 2.24800550 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46912.3 secs total energy = -3229.58455245 Ry estimated scf accuracy < 1.77986044 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46936.9 secs total energy = -3229.45095764 Ry estimated scf accuracy < 2.71645039 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46956.7 secs total energy = -3229.44156876 Ry estimated scf accuracy < 2.74634024 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46977.2 secs total energy = -3229.46128131 Ry estimated scf accuracy < 2.53235359 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46995.0 secs total energy = -3229.44081671 Ry estimated scf accuracy < 2.57514124 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47012.7 secs total energy = -3229.45956965 Ry estimated scf accuracy < 2.61796101 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47030.5 secs total energy = -3229.45924468 Ry estimated scf accuracy < 2.33965795 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47051.7 secs total energy = -3229.45938742 Ry estimated scf accuracy < 2.58797785 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47069.8 secs total energy = -3229.47741342 Ry estimated scf accuracy < 2.67639306 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47099.2 secs total energy = -3229.49067941 Ry estimated scf accuracy < 2.24776976 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47117.0 secs total energy = -3229.58453700 Ry estimated scf accuracy < 1.78045837 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47137.5 secs total energy = -3229.45095411 Ry estimated scf accuracy < 2.71657646 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47155.0 secs total energy = -3229.44156162 Ry estimated scf accuracy < 2.74625152 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47172.9 secs total energy = -3229.46128416 Ry estimated scf accuracy < 2.53226552 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47190.8 secs total energy = -3229.44081631 Ry estimated scf accuracy < 2.57503431 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47208.3 secs total energy = -3229.45956977 Ry estimated scf accuracy < 2.61810531 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47240.8 secs total energy = -3229.45923118 Ry estimated scf accuracy < 2.33973419 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47258.6 secs total energy = -3229.45938636 Ry estimated scf accuracy < 2.58801058 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47277.9 secs total energy = -3229.47739637 Ry estimated scf accuracy < 2.67651550 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47295.5 secs total energy = -3229.49066934 Ry estimated scf accuracy < 2.24794863 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47313.1 secs total energy = -3229.58455746 Ry estimated scf accuracy < 1.78050072 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47330.9 secs total energy = -3229.45123111 Ry estimated scf accuracy < 2.71346868 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47348.7 secs total energy = -3229.44156432 Ry estimated scf accuracy < 2.74654289 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47373.0 secs total energy = -3229.46127990 Ry estimated scf accuracy < 2.53258333 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47391.1 secs total energy = -3229.44080500 Ry estimated scf accuracy < 2.57507090 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47409.0 secs total energy = -3229.45956615 Ry estimated scf accuracy < 2.61812997 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47429.7 secs total energy = -3229.45922845 Ry estimated scf accuracy < 2.33975151 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47454.2 secs total energy = -3229.45937857 Ry estimated scf accuracy < 2.58788459 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47472.2 secs total energy = -3229.47739021 Ry estimated scf accuracy < 2.67649007 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47489.7 secs total energy = -3229.49068315 Ry estimated scf accuracy < 2.24811238 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47507.7 secs total energy = -3229.58454896 Ry estimated scf accuracy < 1.78002412 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47525.6 secs total energy = -3229.45093423 Ry estimated scf accuracy < 2.71679008 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47551.9 secs total energy = -3229.44156300 Ry estimated scf accuracy < 2.74617106 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47574.7 secs total energy = -3229.46130164 Ry estimated scf accuracy < 2.53226543 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47592.5 secs total energy = -3229.44081103 Ry estimated scf accuracy < 2.57501765 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47610.3 secs total energy = -3229.45957209 Ry estimated scf accuracy < 2.61820775 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47628.1 secs total energy = -3229.45921858 Ry estimated scf accuracy < 2.33975397 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47646.0 secs total energy = -3229.45937945 Ry estimated scf accuracy < 2.58833520 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47667.8 secs total energy = -3229.47739603 Ry estimated scf accuracy < 2.67651857 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47692.5 secs total energy = -3229.49066410 Ry estimated scf accuracy < 2.24817087 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47711.8 secs total energy = -3229.58453930 Ry estimated scf accuracy < 1.78024997 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47737.3 secs total energy = -3229.45092914 Ry estimated scf accuracy < 2.71662954 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47755.2 secs total energy = -3229.44156736 Ry estimated scf accuracy < 2.74631385 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47773.1 secs total energy = -3229.46129630 Ry estimated scf accuracy < 2.53215474 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47792.4 secs total energy = -3229.44080167 Ry estimated scf accuracy < 2.57505468 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47810.8 secs total energy = -3229.45958460 Ry estimated scf accuracy < 2.61798376 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47832.2 secs total energy = -3229.45922344 Ry estimated scf accuracy < 2.33980661 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47851.3 secs total energy = -3229.45939015 Ry estimated scf accuracy < 2.58792719 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47868.7 secs total energy = -3229.47739865 Ry estimated scf accuracy < 2.67649305 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47886.1 secs total energy = -3229.49067507 Ry estimated scf accuracy < 2.24815716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47905.8 secs total energy = -3229.58454695 Ry estimated scf accuracy < 1.77977808 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47931.3 secs total energy = -3229.45124167 Ry estimated scf accuracy < 2.71371792 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47951.1 secs total energy = -3229.44156844 Ry estimated scf accuracy < 2.74653571 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 47972.2 secs total energy = -3229.46127891 Ry estimated scf accuracy < 2.53254997 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47990.1 secs total energy = -3229.44081531 Ry estimated scf accuracy < 2.57507289 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48007.6 secs total energy = -3229.45958042 Ry estimated scf accuracy < 2.61790972 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48027.5 secs total energy = -3229.45924152 Ry estimated scf accuracy < 2.33965031 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48046.4 secs total energy = -3229.45939480 Ry estimated scf accuracy < 2.58780901 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48065.6 secs total energy = -3229.47740763 Ry estimated scf accuracy < 2.67639310 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48083.1 secs total energy = -3229.49069582 Ry estimated scf accuracy < 2.24781128 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48101.1 secs total energy = -3229.58455783 Ry estimated scf accuracy < 1.77940354 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48119.1 secs total energy = -3229.45095739 Ry estimated scf accuracy < 2.71665610 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48146.5 secs total energy = -3229.44153359 Ry estimated scf accuracy < 2.74655823 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48165.7 secs total energy = -3229.46129152 Ry estimated scf accuracy < 2.53213920 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48183.8 secs total energy = -3229.44081097 Ry estimated scf accuracy < 2.57502640 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48202.0 secs total energy = -3229.45957288 Ry estimated scf accuracy < 2.61816355 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48220.4 secs total energy = -3229.45922850 Ry estimated scf accuracy < 2.33991923 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48238.9 secs total energy = -3229.45939007 Ry estimated scf accuracy < 2.58802183 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48264.6 secs total energy = -3229.47739981 Ry estimated scf accuracy < 2.67652436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48284.5 secs total energy = -3229.49067908 Ry estimated scf accuracy < 2.24789539 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48305.2 secs total energy = -3229.58453522 Ry estimated scf accuracy < 1.78004952 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48322.7 secs total energy = -3229.45093896 Ry estimated scf accuracy < 2.71617269 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48340.4 secs total energy = -3229.44157102 Ry estimated scf accuracy < 2.74659037 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48358.5 secs total energy = -3229.46130171 Ry estimated scf accuracy < 2.53211616 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48380.6 secs total energy = -3229.44081856 Ry estimated scf accuracy < 2.57498372 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48398.9 secs total energy = -3229.45959316 Ry estimated scf accuracy < 2.61789740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48417.1 secs total energy = -3229.45924528 Ry estimated scf accuracy < 2.33975137 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48435.0 secs total energy = -3229.45939856 Ry estimated scf accuracy < 2.58791510 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48463.0 secs total energy = -3229.47740859 Ry estimated scf accuracy < 2.67647711 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48480.5 secs total energy = -3229.49068057 Ry estimated scf accuracy < 2.24787037 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48499.8 secs total energy = -3229.58454991 Ry estimated scf accuracy < 1.77984485 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48517.4 secs total energy = -3229.45122897 Ry estimated scf accuracy < 2.71371109 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48535.1 secs total energy = -3229.44156827 Ry estimated scf accuracy < 2.74660325 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48552.9 secs total energy = -3229.46127405 Ry estimated scf accuracy < 2.53234764 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48580.4 secs total energy = -3229.44081281 Ry estimated scf accuracy < 2.57498067 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48597.7 secs total energy = -3229.45958669 Ry estimated scf accuracy < 2.61793557 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48615.7 secs total energy = -3229.45924118 Ry estimated scf accuracy < 2.33982887 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48634.1 secs total energy = -3229.45939020 Ry estimated scf accuracy < 2.58785716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48657.7 secs total energy = -3229.47740545 Ry estimated scf accuracy < 2.67645549 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48675.1 secs total energy = -3229.49067917 Ry estimated scf accuracy < 2.24811324 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48693.1 secs total energy = -3229.58456278 Ry estimated scf accuracy < 1.77960262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48710.5 secs total energy = -3229.45095256 Ry estimated scf accuracy < 2.71641941 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48728.5 secs total energy = -3229.44157724 Ry estimated scf accuracy < 2.74621865 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48751.2 secs total energy = -3229.46128323 Ry estimated scf accuracy < 2.53231562 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48768.9 secs total energy = -3229.44081912 Ry estimated scf accuracy < 2.57511603 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48790.6 secs total energy = -3229.45958133 Ry estimated scf accuracy < 2.61792638 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48808.4 secs total energy = -3229.45924593 Ry estimated scf accuracy < 2.33978188 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48826.2 secs total energy = -3229.45938828 Ry estimated scf accuracy < 2.58798410 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48845.1 secs total energy = -3229.47740933 Ry estimated scf accuracy < 2.67640032 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48870.0 secs total energy = -3229.49067810 Ry estimated scf accuracy < 2.24793667 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48895.9 secs total energy = -3229.58454694 Ry estimated scf accuracy < 1.78008475 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48913.6 secs total energy = -3229.45123367 Ry estimated scf accuracy < 2.71378042 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48937.7 secs total energy = -3229.44156876 Ry estimated scf accuracy < 2.74663386 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48955.3 secs total energy = -3229.46128956 Ry estimated scf accuracy < 2.53228237 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 48973.3 secs total energy = -3229.44081139 Ry estimated scf accuracy < 2.57500872 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 48998.1 secs total energy = -3229.45958184 Ry estimated scf accuracy < 2.61797800 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49015.8 secs total energy = -3229.45923395 Ry estimated scf accuracy < 2.33972060 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49033.7 secs total energy = -3229.45937776 Ry estimated scf accuracy < 2.58782824 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49051.1 secs total energy = -3229.47739452 Ry estimated scf accuracy < 2.67646987 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49068.7 secs total energy = -3229.49067406 Ry estimated scf accuracy < 2.24821080 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49087.2 secs total energy = -3229.58455553 Ry estimated scf accuracy < 1.77984364 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49110.6 secs total energy = -3229.45092959 Ry estimated scf accuracy < 2.71678502 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49128.2 secs total energy = -3229.44156864 Ry estimated scf accuracy < 2.74619927 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49146.0 secs total energy = -3229.46129164 Ry estimated scf accuracy < 2.53226777 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49163.8 secs total energy = -3229.44081061 Ry estimated scf accuracy < 2.57499960 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49181.2 secs total energy = -3229.45958411 Ry estimated scf accuracy < 2.61796857 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49204.7 secs total energy = -3229.45922331 Ry estimated scf accuracy < 2.33964943 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49222.5 secs total energy = -3229.45938136 Ry estimated scf accuracy < 2.58835537 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49240.3 secs total energy = -3229.47740281 Ry estimated scf accuracy < 2.67652068 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49264.6 secs total energy = -3229.49066886 Ry estimated scf accuracy < 2.24834002 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49282.5 secs total energy = -3229.58455390 Ry estimated scf accuracy < 1.77949936 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49302.2 secs total energy = -3229.45124303 Ry estimated scf accuracy < 2.71380301 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49328.8 secs total energy = -3229.44157947 Ry estimated scf accuracy < 2.74654809 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49346.2 secs total energy = -3229.46128623 Ry estimated scf accuracy < 2.53220702 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49364.3 secs total energy = -3229.44081131 Ry estimated scf accuracy < 2.57501818 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49382.3 secs total energy = -3229.45957700 Ry estimated scf accuracy < 2.61793492 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49400.6 secs total energy = -3229.45923269 Ry estimated scf accuracy < 2.33981337 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49419.4 secs total energy = -3229.45940083 Ry estimated scf accuracy < 2.58782326 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49443.5 secs total energy = -3229.47741480 Ry estimated scf accuracy < 2.67640881 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49464.9 secs total energy = -3229.49067118 Ry estimated scf accuracy < 2.24816553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49483.7 secs total energy = -3229.58454989 Ry estimated scf accuracy < 1.77972865 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49502.0 secs total energy = -3229.45096633 Ry estimated scf accuracy < 2.71668742 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49520.8 secs total energy = -3229.44157137 Ry estimated scf accuracy < 2.74622588 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49539.7 secs total energy = -3229.46127171 Ry estimated scf accuracy < 2.53232229 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49557.6 secs total energy = -3229.44081534 Ry estimated scf accuracy < 2.57512843 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49575.2 secs total energy = -3229.45957556 Ry estimated scf accuracy < 2.61788129 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49596.0 secs total energy = -3229.45924238 Ry estimated scf accuracy < 2.33968688 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49614.7 secs total energy = -3229.45938930 Ry estimated scf accuracy < 2.58804896 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49640.6 secs total energy = -3229.47740443 Ry estimated scf accuracy < 2.67639784 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49658.6 secs total energy = -3229.49066509 Ry estimated scf accuracy < 2.24815766 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49683.7 secs total energy = -3229.58453170 Ry estimated scf accuracy < 1.78022277 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49701.9 secs total energy = -3229.45125123 Ry estimated scf accuracy < 2.71379961 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49720.1 secs total energy = -3229.44157189 Ry estimated scf accuracy < 2.74656339 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49738.2 secs total energy = -3229.46127625 Ry estimated scf accuracy < 2.53234714 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49756.6 secs total energy = -3229.44081362 Ry estimated scf accuracy < 2.57505134 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49774.4 secs total energy = -3229.45956705 Ry estimated scf accuracy < 2.61806453 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49792.5 secs total energy = -3229.45924082 Ry estimated scf accuracy < 2.33959551 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49810.8 secs total energy = -3229.45939129 Ry estimated scf accuracy < 2.58783653 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49828.9 secs total energy = -3229.47740385 Ry estimated scf accuracy < 2.67638629 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49849.2 secs total energy = -3229.49068536 Ry estimated scf accuracy < 2.24794337 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49874.2 secs total energy = -3229.58454719 Ry estimated scf accuracy < 1.77992447 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49895.1 secs total energy = -3229.45096023 Ry estimated scf accuracy < 2.71663791 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49912.7 secs total energy = -3229.44155346 Ry estimated scf accuracy < 2.74622393 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49933.0 secs total energy = -3229.46128113 Ry estimated scf accuracy < 2.53224064 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49950.8 secs total energy = -3229.44081028 Ry estimated scf accuracy < 2.57510701 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49968.3 secs total energy = -3229.45956671 Ry estimated scf accuracy < 2.61826222 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 49986.3 secs total energy = -3229.45922108 Ry estimated scf accuracy < 2.33987656 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50005.8 secs total energy = -3229.45938438 Ry estimated scf accuracy < 2.58806124 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50038.2 secs total energy = -3229.47739843 Ry estimated scf accuracy < 2.67651517 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50062.2 secs total energy = -3229.49068172 Ry estimated scf accuracy < 2.24779389 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50080.2 secs total energy = -3229.58454244 Ry estimated scf accuracy < 1.78016465 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50097.9 secs total energy = -3229.45124050 Ry estimated scf accuracy < 2.71370895 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50115.6 secs total energy = -3229.44156196 Ry estimated scf accuracy < 2.74659682 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50137.8 secs total energy = -3229.46128364 Ry estimated scf accuracy < 2.53230254 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50155.7 secs total energy = -3229.44081319 Ry estimated scf accuracy < 2.57495891 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50173.2 secs total energy = -3229.45959240 Ry estimated scf accuracy < 2.61788493 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50190.8 secs total energy = -3229.45924096 Ry estimated scf accuracy < 2.33973244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50208.7 secs total energy = -3229.45939487 Ry estimated scf accuracy < 2.58786120 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50228.7 secs total energy = -3229.47740411 Ry estimated scf accuracy < 2.67641715 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50247.0 secs total energy = -3229.49068674 Ry estimated scf accuracy < 2.24785967 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50266.7 secs total energy = -3229.58455578 Ry estimated scf accuracy < 1.77942202 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50284.5 secs total energy = -3229.45096555 Ry estimated scf accuracy < 2.71654445 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50302.4 secs total energy = -3229.44156064 Ry estimated scf accuracy < 2.74618842 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50330.1 secs total energy = -3229.46127706 Ry estimated scf accuracy < 2.53231307 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50348.4 secs total energy = -3229.44081925 Ry estimated scf accuracy < 2.57505511 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50372.5 secs total energy = -3229.45959103 Ry estimated scf accuracy < 2.61795719 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50390.4 secs total energy = -3229.45923413 Ry estimated scf accuracy < 2.33988659 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50408.0 secs total energy = -3229.45939093 Ry estimated scf accuracy < 2.58798870 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50425.8 secs total energy = -3229.47740722 Ry estimated scf accuracy < 2.67642331 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50443.3 secs total energy = -3229.49066953 Ry estimated scf accuracy < 2.24787064 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50461.2 secs total energy = -3229.58453585 Ry estimated scf accuracy < 1.78003150 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50478.7 secs total energy = -3229.45125027 Ry estimated scf accuracy < 2.71359819 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50496.5 secs total energy = -3229.44155695 Ry estimated scf accuracy < 2.74659038 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50514.3 secs total energy = -3229.46127364 Ry estimated scf accuracy < 2.53239898 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50536.6 secs total energy = -3229.44082011 Ry estimated scf accuracy < 2.57506910 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50554.3 secs total energy = -3229.45957519 Ry estimated scf accuracy < 2.61787095 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50572.1 secs total energy = -3229.45924064 Ry estimated scf accuracy < 2.33971540 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50589.7 secs total energy = -3229.45938722 Ry estimated scf accuracy < 2.58784075 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50608.0 secs total energy = -3229.47740209 Ry estimated scf accuracy < 2.67640724 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50634.1 secs total energy = -3229.49068221 Ry estimated scf accuracy < 2.24773736 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50652.5 secs total energy = -3229.58454757 Ry estimated scf accuracy < 1.78001358 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50670.2 secs total energy = -3229.45094741 Ry estimated scf accuracy < 2.71635044 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50688.3 secs total energy = -3229.44155677 Ry estimated scf accuracy < 2.74627242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50706.6 secs total energy = -3229.46128287 Ry estimated scf accuracy < 2.53250858 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50725.4 secs total energy = -3229.44081530 Ry estimated scf accuracy < 2.57511043 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50743.6 secs total energy = -3229.45957625 Ry estimated scf accuracy < 2.61797067 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50763.9 secs total energy = -3229.45923345 Ry estimated scf accuracy < 2.33980131 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50781.5 secs total energy = -3229.45938529 Ry estimated scf accuracy < 2.58799602 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50799.2 secs total energy = -3229.47740395 Ry estimated scf accuracy < 2.67646226 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50816.5 secs total energy = -3229.49068242 Ry estimated scf accuracy < 2.24777271 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50835.2 secs total energy = -3229.58454735 Ry estimated scf accuracy < 1.77978832 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50855.8 secs total energy = -3229.45124340 Ry estimated scf accuracy < 2.71369262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50876.1 secs total energy = -3229.44157694 Ry estimated scf accuracy < 2.74651875 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50893.8 secs total energy = -3229.46130157 Ry estimated scf accuracy < 2.53221708 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 50912.0 secs total energy = -3229.44082421 Ry estimated scf accuracy < 2.57500624 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50932.1 secs total energy = -3229.45956820 Ry estimated scf accuracy < 2.61811737 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50949.9 secs total energy = -3229.45924062 Ry estimated scf accuracy < 2.33972273 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50968.0 secs total energy = -3229.45938932 Ry estimated scf accuracy < 2.58781720 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50986.4 secs total energy = -3229.47740583 Ry estimated scf accuracy < 2.67641167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51005.0 secs total energy = -3229.49068385 Ry estimated scf accuracy < 2.24778000 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51025.2 secs total energy = -3229.58453986 Ry estimated scf accuracy < 1.77997458 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51050.3 secs total energy = -3229.45094693 Ry estimated scf accuracy < 2.71670283 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51068.6 secs total energy = -3229.44157189 Ry estimated scf accuracy < 2.74629947 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51087.4 secs total energy = -3229.46130719 Ry estimated scf accuracy < 2.53225987 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51106.2 secs total energy = -3229.44081560 Ry estimated scf accuracy < 2.57508197 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51124.6 secs total energy = -3229.45958965 Ry estimated scf accuracy < 2.61787438 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51143.5 secs total energy = -3229.45923319 Ry estimated scf accuracy < 2.33984231 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51161.8 secs total energy = -3229.45937611 Ry estimated scf accuracy < 2.58806672 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51180.1 secs total energy = -3229.47739617 Ry estimated scf accuracy < 2.67644902 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51204.2 secs total energy = -3229.49066946 Ry estimated scf accuracy < 2.24786633 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51222.1 secs total energy = -3229.58453637 Ry estimated scf accuracy < 1.77984334 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51242.4 secs total energy = -3229.45125165 Ry estimated scf accuracy < 2.71383208 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51260.2 secs total energy = -3229.44157955 Ry estimated scf accuracy < 2.74666406 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51277.9 secs total energy = -3229.46128540 Ry estimated scf accuracy < 2.53233784 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51296.0 secs total energy = -3229.44081893 Ry estimated scf accuracy < 2.57502997 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51313.8 secs total energy = -3229.45957658 Ry estimated scf accuracy < 2.61802117 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51331.7 secs total energy = -3229.45924535 Ry estimated scf accuracy < 2.33955979 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51356.2 secs total energy = -3229.45939117 Ry estimated scf accuracy < 2.58774433 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51373.8 secs total energy = -3229.47740961 Ry estimated scf accuracy < 2.67637089 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51391.2 secs total energy = -3229.49067808 Ry estimated scf accuracy < 2.24780114 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51409.3 secs total energy = -3229.58455969 Ry estimated scf accuracy < 1.77990865 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51429.3 secs total energy = -3229.45096007 Ry estimated scf accuracy < 2.71663110 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51451.3 secs total energy = -3229.44156368 Ry estimated scf accuracy < 2.74652078 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51469.2 secs total energy = -3229.46129936 Ry estimated scf accuracy < 2.53208236 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51487.2 secs total energy = -3229.44081795 Ry estimated scf accuracy < 2.57505731 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51504.5 secs total energy = -3229.45959450 Ry estimated scf accuracy < 2.61788230 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51522.2 secs total energy = -3229.45923059 Ry estimated scf accuracy < 2.33981917 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51540.3 secs total energy = -3229.45937915 Ry estimated scf accuracy < 2.58808667 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51560.5 secs total energy = -3229.47739763 Ry estimated scf accuracy < 2.67650106 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51578.0 secs total energy = -3229.49067351 Ry estimated scf accuracy < 2.24801049 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51596.3 secs total energy = -3229.58456564 Ry estimated scf accuracy < 1.77943146 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51614.0 secs total energy = -3229.45125441 Ry estimated scf accuracy < 2.71373360 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51634.4 secs total energy = -3229.44157923 Ry estimated scf accuracy < 2.74656781 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51653.0 secs total energy = -3229.46127791 Ry estimated scf accuracy < 2.53241617 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51672.6 secs total energy = -3229.44081581 Ry estimated scf accuracy < 2.57503024 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51690.9 secs total energy = -3229.45958017 Ry estimated scf accuracy < 2.61801429 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51708.8 secs total energy = -3229.45923903 Ry estimated scf accuracy < 2.33968314 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51726.9 secs total energy = -3229.45938980 Ry estimated scf accuracy < 2.58787789 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51751.2 secs total energy = -3229.47740544 Ry estimated scf accuracy < 2.67637285 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51772.2 secs total energy = -3229.49067449 Ry estimated scf accuracy < 2.24802635 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51790.6 secs total energy = -3229.58455440 Ry estimated scf accuracy < 1.77968565 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51814.2 secs total energy = -3229.45097488 Ry estimated scf accuracy < 2.71669175 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51835.0 secs total energy = -3229.44156845 Ry estimated scf accuracy < 2.74624103 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51854.4 secs total energy = -3229.46128340 Ry estimated scf accuracy < 2.53225573 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51872.2 secs total energy = -3229.44082113 Ry estimated scf accuracy < 2.57515414 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51892.6 secs total energy = -3229.45957793 Ry estimated scf accuracy < 2.61792799 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51910.4 secs total energy = -3229.45924274 Ry estimated scf accuracy < 2.33970269 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51930.5 secs total energy = -3229.45939062 Ry estimated scf accuracy < 2.58798625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51950.5 secs total energy = -3229.47740624 Ry estimated scf accuracy < 2.67642745 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 51978.4 secs total energy = -3229.49066226 Ry estimated scf accuracy < 2.24801423 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51999.1 secs total energy = -3229.58453956 Ry estimated scf accuracy < 1.78029943 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52016.6 secs total energy = -3229.45124307 Ry estimated scf accuracy < 2.71359920 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52034.7 secs total energy = -3229.44156969 Ry estimated scf accuracy < 2.74657733 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52055.7 secs total energy = -3229.46129617 Ry estimated scf accuracy < 2.53220911 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52080.6 secs total energy = -3229.44080969 Ry estimated scf accuracy < 2.57497643 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52099.8 secs total energy = -3229.45956583 Ry estimated scf accuracy < 2.61826639 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52117.6 secs total energy = -3229.45922801 Ry estimated scf accuracy < 2.33980681 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52136.5 secs total energy = -3229.45937866 Ry estimated scf accuracy < 2.58786948 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52154.1 secs total energy = -3229.47739013 Ry estimated scf accuracy < 2.67645061 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52172.3 secs total energy = -3229.49067173 Ry estimated scf accuracy < 2.24818885 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52191.0 secs total energy = -3229.58454208 Ry estimated scf accuracy < 1.78020285 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52211.9 secs total energy = -3229.45094341 Ry estimated scf accuracy < 2.71683761 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52229.9 secs total energy = -3229.44156278 Ry estimated scf accuracy < 2.74625264 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52249.4 secs total energy = -3229.46128829 Ry estimated scf accuracy < 2.53226343 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52268.8 secs total energy = -3229.44081503 Ry estimated scf accuracy < 2.57500507 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52286.7 secs total energy = -3229.45959379 Ry estimated scf accuracy < 2.61788412 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52307.2 secs total energy = -3229.45922777 Ry estimated scf accuracy < 2.33958678 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52329.3 secs total energy = -3229.45938279 Ry estimated scf accuracy < 2.58831702 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52348.1 secs total energy = -3229.47739798 Ry estimated scf accuracy < 2.67652360 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52372.7 secs total energy = -3229.49065953 Ry estimated scf accuracy < 2.24831300 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52390.8 secs total energy = -3229.58454478 Ry estimated scf accuracy < 1.77981057 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52409.0 secs total energy = -3229.45125161 Ry estimated scf accuracy < 2.71363856 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52427.7 secs total energy = -3229.44156859 Ry estimated scf accuracy < 2.74654464 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52447.0 secs total energy = -3229.46127759 Ry estimated scf accuracy < 2.53246011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52467.9 secs total energy = -3229.44081370 Ry estimated scf accuracy < 2.57500011 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52486.4 secs total energy = -3229.45957167 Ry estimated scf accuracy < 2.61801410 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52507.2 secs total energy = -3229.45923183 Ry estimated scf accuracy < 2.33977470 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52527.5 secs total energy = -3229.45939107 Ry estimated scf accuracy < 2.58782513 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52545.2 secs total energy = -3229.47740093 Ry estimated scf accuracy < 2.67641107 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52565.4 secs total energy = -3229.49067144 Ry estimated scf accuracy < 2.24812460 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52587.9 secs total energy = -3229.58454278 Ry estimated scf accuracy < 1.77993181 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52606.1 secs total energy = -3229.45095796 Ry estimated scf accuracy < 2.71659293 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52629.4 secs total energy = -3229.44155747 Ry estimated scf accuracy < 2.74626678 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52647.0 secs total energy = -3229.46128478 Ry estimated scf accuracy < 2.53229907 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52667.8 secs total energy = -3229.44080974 Ry estimated scf accuracy < 2.57511105 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52685.4 secs total energy = -3229.45958003 Ry estimated scf accuracy < 2.61795459 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52704.5 secs total energy = -3229.45923878 Ry estimated scf accuracy < 2.33965917 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52724.0 secs total energy = -3229.45939192 Ry estimated scf accuracy < 2.58798155 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52751.6 secs total energy = -3229.47740698 Ry estimated scf accuracy < 2.67644313 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52770.2 secs total energy = -3229.49068090 Ry estimated scf accuracy < 2.24773767 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52792.3 secs total energy = -3229.58454190 Ry estimated scf accuracy < 1.78016360 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52810.9 secs total energy = -3229.45094889 Ry estimated scf accuracy < 2.71645198 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52829.6 secs total energy = -3229.44156373 Ry estimated scf accuracy < 2.74651720 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52850.1 secs total energy = -3229.46129360 Ry estimated scf accuracy < 2.53211402 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52869.0 secs total energy = -3229.44081104 Ry estimated scf accuracy < 2.57508367 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52894.9 secs total energy = -3229.45958338 Ry estimated scf accuracy < 2.61807747 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52913.0 secs total energy = -3229.45922515 Ry estimated scf accuracy < 2.33982108 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52930.4 secs total energy = -3229.45938314 Ry estimated scf accuracy < 2.58800244 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52948.0 secs total energy = -3229.47738769 Ry estimated scf accuracy < 2.67651103 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 52965.8 secs total energy = -3229.49065650 Ry estimated scf accuracy < 2.24835214 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52984.0 secs total energy = -3229.58454614 Ry estimated scf accuracy < 1.77999363 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53004.4 secs total energy = -3229.45124786 Ry estimated scf accuracy < 2.71384316 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53022.3 secs total energy = -3229.44156833 Ry estimated scf accuracy < 2.74663421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53040.2 secs total energy = -3229.46127134 Ry estimated scf accuracy < 2.53245278 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53058.2 secs total energy = -3229.44081253 Ry estimated scf accuracy < 2.57510057 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53076.2 secs total energy = -3229.45957025 Ry estimated scf accuracy < 2.61797759 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53096.1 secs total energy = -3229.45924102 Ry estimated scf accuracy < 2.33962612 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53116.1 secs total energy = -3229.45937539 Ry estimated scf accuracy < 2.58777189 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53148.0 secs total energy = -3229.47740345 Ry estimated scf accuracy < 2.67676127 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53167.2 secs total energy = -3229.49068585 Ry estimated scf accuracy < 2.24771325 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53185.3 secs total energy = -3229.58455712 Ry estimated scf accuracy < 1.77987632 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53204.2 secs total energy = -3229.45095669 Ry estimated scf accuracy < 2.71668873 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53221.8 secs total energy = -3229.44155560 Ry estimated scf accuracy < 2.74655913 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53239.7 secs total energy = -3229.46128622 Ry estimated scf accuracy < 2.53222406 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53257.5 secs total energy = -3229.44081084 Ry estimated scf accuracy < 2.57502468 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53278.5 secs total energy = -3229.45956565 Ry estimated scf accuracy < 2.61820962 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53296.2 secs total energy = -3229.45922157 Ry estimated scf accuracy < 2.33984231 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53314.1 secs total energy = -3229.45938501 Ry estimated scf accuracy < 2.58796921 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53331.9 secs total energy = -3229.47741961 Ry estimated scf accuracy < 2.67642514 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53350.7 secs total energy = -3229.49068071 Ry estimated scf accuracy < 2.24777665 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53370.4 secs total energy = -3229.58454581 Ry estimated scf accuracy < 1.78011300 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53389.1 secs total energy = -3229.45124635 Ry estimated scf accuracy < 2.71380209 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53414.5 secs total energy = -3229.44157204 Ry estimated scf accuracy < 2.74666605 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53432.3 secs total energy = -3229.46127997 Ry estimated scf accuracy < 2.53234490 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53450.2 secs total energy = -3229.44080704 Ry estimated scf accuracy < 2.57495395 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53468.8 secs total energy = -3229.45958241 Ry estimated scf accuracy < 2.61788022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53487.7 secs total energy = -3229.45923858 Ry estimated scf accuracy < 2.33973019 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53508.7 secs total energy = -3229.45938585 Ry estimated scf accuracy < 2.58789514 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53526.3 secs total energy = -3229.47741136 Ry estimated scf accuracy < 2.67641647 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53546.8 secs total energy = -3229.49068042 Ry estimated scf accuracy < 2.24788179 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53564.8 secs total energy = -3229.58454688 Ry estimated scf accuracy < 1.77970992 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53582.7 secs total energy = -3229.45095846 Ry estimated scf accuracy < 2.71671409 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53600.6 secs total energy = -3229.44155209 Ry estimated scf accuracy < 2.74622046 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53620.3 secs total energy = -3229.46128096 Ry estimated scf accuracy < 2.53217801 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53639.8 secs total energy = -3229.44080006 Ry estimated scf accuracy < 2.57510758 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53665.2 secs total energy = -3229.45959390 Ry estimated scf accuracy < 2.61788945 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53690.0 secs total energy = -3229.45922132 Ry estimated scf accuracy < 2.33989634 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53708.0 secs total energy = -3229.45937838 Ry estimated scf accuracy < 2.58810649 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53725.4 secs total energy = -3229.47740043 Ry estimated scf accuracy < 2.67648766 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53743.1 secs total energy = -3229.49068179 Ry estimated scf accuracy < 2.24782077 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53761.3 secs total energy = -3229.58455194 Ry estimated scf accuracy < 1.77952442 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53779.0 secs total energy = -3229.45126182 Ry estimated scf accuracy < 2.71342259 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53796.7 secs total energy = -3229.44157136 Ry estimated scf accuracy < 2.74655756 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53817.0 secs total energy = -3229.46127359 Ry estimated scf accuracy < 2.53236404 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53834.9 secs total energy = -3229.44081784 Ry estimated scf accuracy < 2.57507258 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53852.6 secs total energy = -3229.45957046 Ry estimated scf accuracy < 2.61785480 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53870.7 secs total energy = -3229.45925060 Ry estimated scf accuracy < 2.33955814 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53889.6 secs total energy = -3229.45939806 Ry estimated scf accuracy < 2.58774149 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53910.4 secs total energy = -3229.47741509 Ry estimated scf accuracy < 2.67635648 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53928.1 secs total energy = -3229.49069719 Ry estimated scf accuracy < 2.24747476 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53953.8 secs total energy = -3229.58455259 Ry estimated scf accuracy < 1.77993897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53971.8 secs total energy = -3229.45095310 Ry estimated scf accuracy < 2.71667658 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53989.6 secs total energy = -3229.44156681 Ry estimated scf accuracy < 2.74624716 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54007.9 secs total energy = -3229.46129459 Ry estimated scf accuracy < 2.53222235 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54026.5 secs total energy = -3229.44081778 Ry estimated scf accuracy < 2.57498337 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54045.1 secs total energy = -3229.45958787 Ry estimated scf accuracy < 2.61786612 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54069.5 secs total energy = -3229.45923360 Ry estimated scf accuracy < 2.33979869 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54089.5 secs total energy = -3229.45938676 Ry estimated scf accuracy < 2.58794520 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54107.3 secs total energy = -3229.47740587 Ry estimated scf accuracy < 2.67645736 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54124.8 secs total energy = -3229.49068204 Ry estimated scf accuracy < 2.24786037 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54142.7 secs total energy = -3229.58456586 Ry estimated scf accuracy < 1.77960719 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54162.4 secs total energy = -3229.45125338 Ry estimated scf accuracy < 2.71373839 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54182.7 secs total energy = -3229.44154847 Ry estimated scf accuracy < 2.74656909 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54205.6 secs total energy = -3229.46126546 Ry estimated scf accuracy < 2.53233090 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54228.9 secs total energy = -3229.44080743 Ry estimated scf accuracy < 2.57499101 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54247.6 secs total energy = -3229.45957403 Ry estimated scf accuracy < 2.61787644 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54268.6 secs total energy = -3229.45924532 Ry estimated scf accuracy < 2.33966353 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54287.2 secs total energy = -3229.45938870 Ry estimated scf accuracy < 2.58789110 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54306.1 secs total energy = -3229.47740302 Ry estimated scf accuracy < 2.67648847 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54326.0 secs total energy = -3229.49067431 Ry estimated scf accuracy < 2.24821740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54346.6 secs total energy = -3229.58455886 Ry estimated scf accuracy < 1.77984112 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54364.3 secs total energy = -3229.45095463 Ry estimated scf accuracy < 2.71616817 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54382.0 secs total energy = -3229.44155743 Ry estimated scf accuracy < 2.74647559 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54399.9 secs total energy = -3229.46127303 Ry estimated scf accuracy < 2.53220372 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54419.5 secs total energy = -3229.44082082 Ry estimated scf accuracy < 2.57508722 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54443.1 secs total energy = -3229.45957622 Ry estimated scf accuracy < 2.61801026 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54460.9 secs total energy = -3229.45923585 Ry estimated scf accuracy < 2.33982483 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54480.8 secs total energy = -3229.45938547 Ry estimated scf accuracy < 2.58798093 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54505.1 secs total energy = -3229.47741230 Ry estimated scf accuracy < 2.67645563 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54522.6 secs total energy = -3229.49068120 Ry estimated scf accuracy < 2.24798571 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54540.7 secs total energy = -3229.58453219 Ry estimated scf accuracy < 1.77997694 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54558.2 secs total energy = -3229.45123222 Ry estimated scf accuracy < 2.71355435 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54575.5 secs total energy = -3229.44156375 Ry estimated scf accuracy < 2.74655902 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54593.3 secs total energy = -3229.46127962 Ry estimated scf accuracy < 2.53242352 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54610.9 secs total energy = -3229.44081938 Ry estimated scf accuracy < 2.57502175 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54628.4 secs total energy = -3229.45957846 Ry estimated scf accuracy < 2.61789917 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54646.5 secs total energy = -3229.45923947 Ry estimated scf accuracy < 2.33979724 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54673.8 secs total energy = -3229.45938207 Ry estimated scf accuracy < 2.58785557 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54691.3 secs total energy = -3229.47741058 Ry estimated scf accuracy < 2.67642113 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54708.8 secs total energy = -3229.49069902 Ry estimated scf accuracy < 2.24757390 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54726.6 secs total energy = -3229.58455922 Ry estimated scf accuracy < 1.77963516 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54744.5 secs total energy = -3229.45095417 Ry estimated scf accuracy < 2.71654059 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54763.7 secs total energy = -3229.44156775 Ry estimated scf accuracy < 2.74625050 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54785.1 secs total energy = -3229.46128745 Ry estimated scf accuracy < 2.53249583 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54803.8 secs total energy = -3229.44082346 Ry estimated scf accuracy < 2.57515461 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54832.6 secs total energy = -3229.45957569 Ry estimated scf accuracy < 2.61794519 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54850.2 secs total energy = -3229.45924813 Ry estimated scf accuracy < 2.33966369 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54869.0 secs total energy = -3229.45938981 Ry estimated scf accuracy < 2.58799174 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54889.3 secs total energy = -3229.47740697 Ry estimated scf accuracy < 2.67640748 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54910.0 secs total energy = -3229.49068271 Ry estimated scf accuracy < 2.24762295 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54928.4 secs total energy = -3229.58454038 Ry estimated scf accuracy < 1.77994327 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54951.1 secs total energy = -3229.45094545 Ry estimated scf accuracy < 2.71668378 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54969.3 secs total energy = -3229.44156789 Ry estimated scf accuracy < 2.74620226 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54987.3 secs total energy = -3229.46130556 Ry estimated scf accuracy < 2.53215715 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55005.7 secs total energy = -3229.44081809 Ry estimated scf accuracy < 2.57502625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55032.7 secs total energy = -3229.45956931 Ry estimated scf accuracy < 2.61821465 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55050.5 secs total energy = -3229.45923493 Ry estimated scf accuracy < 2.33978262 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55077.1 secs total energy = -3229.45939173 Ry estimated scf accuracy < 2.58795664 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55097.3 secs total energy = -3229.47739889 Ry estimated scf accuracy < 2.67649503 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55114.7 secs total energy = -3229.49066757 Ry estimated scf accuracy < 2.24803125 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55132.6 secs total energy = -3229.58454181 Ry estimated scf accuracy < 1.78014398 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55153.2 secs total energy = -3229.45124660 Ry estimated scf accuracy < 2.71356910 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55171.0 secs total energy = -3229.44157391 Ry estimated scf accuracy < 2.74663531 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55189.1 secs total energy = -3229.46128604 Ry estimated scf accuracy < 2.53238753 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55209.4 secs total energy = -3229.44082028 Ry estimated scf accuracy < 2.57489025 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55227.0 secs total energy = -3229.45958025 Ry estimated scf accuracy < 2.61794022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55244.9 secs total energy = -3229.45924919 Ry estimated scf accuracy < 2.33967043 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55263.1 secs total energy = -3229.45938998 Ry estimated scf accuracy < 2.58788407 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55280.7 secs total energy = -3229.47740464 Ry estimated scf accuracy < 2.67644515 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55299.5 secs total energy = -3229.49067272 Ry estimated scf accuracy < 2.24804881 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55322.4 secs total energy = -3229.58454085 Ry estimated scf accuracy < 1.78001514 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55347.0 secs total energy = -3229.45095862 Ry estimated scf accuracy < 2.71659474 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55364.6 secs total energy = -3229.44157001 Ry estimated scf accuracy < 2.74622066 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55382.5 secs total energy = -3229.46129524 Ry estimated scf accuracy < 2.53223022 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55400.3 secs total energy = -3229.44080893 Ry estimated scf accuracy < 2.57509740 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55418.1 secs total energy = -3229.45957627 Ry estimated scf accuracy < 2.61808502 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55435.7 secs total energy = -3229.45922944 Ry estimated scf accuracy < 2.33982863 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55453.5 secs total energy = -3229.45938714 Ry estimated scf accuracy < 2.58797489 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55473.4 secs total energy = -3229.47740474 Ry estimated scf accuracy < 2.67645732 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55491.1 secs total energy = -3229.49067260 Ry estimated scf accuracy < 2.24776549 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55509.0 secs total energy = -3229.58454694 Ry estimated scf accuracy < 1.78027652 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55526.7 secs total energy = -3229.45124320 Ry estimated scf accuracy < 2.71386050 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55544.3 secs total energy = -3229.44156836 Ry estimated scf accuracy < 2.74664291 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55564.4 secs total energy = -3229.46128108 Ry estimated scf accuracy < 2.53234069 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55582.2 secs total energy = -3229.44081090 Ry estimated scf accuracy < 2.57499230 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55608.2 secs total energy = -3229.45958200 Ry estimated scf accuracy < 2.61787936 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55625.9 secs total energy = -3229.45923526 Ry estimated scf accuracy < 2.33969724 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55643.8 secs total energy = -3229.45938269 Ry estimated scf accuracy < 2.58780522 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55661.5 secs total energy = -3229.47739610 Ry estimated scf accuracy < 2.67642884 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55679.0 secs total energy = -3229.49067654 Ry estimated scf accuracy < 2.24796056 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55697.6 secs total energy = -3229.58456088 Ry estimated scf accuracy < 1.77991900 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55715.6 secs total energy = -3229.45094370 Ry estimated scf accuracy < 2.71674418 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55737.4 secs total energy = -3229.44156389 Ry estimated scf accuracy < 2.74626533 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55762.1 secs total energy = -3229.46129635 Ry estimated scf accuracy < 2.53218123 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55780.1 secs total energy = -3229.44079930 Ry estimated scf accuracy < 2.57513276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55797.7 secs total energy = -3229.45957610 Ry estimated scf accuracy < 2.61803664 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55815.6 secs total energy = -3229.45922299 Ry estimated scf accuracy < 2.33990007 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55833.5 secs total energy = -3229.45937081 Ry estimated scf accuracy < 2.58805669 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55850.6 secs total energy = -3229.47739412 Ry estimated scf accuracy < 2.67643897 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55874.8 secs total energy = -3229.49067033 Ry estimated scf accuracy < 2.24839257 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55895.1 secs total energy = -3229.58453874 Ry estimated scf accuracy < 1.77972790 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55912.5 secs total energy = -3229.45125515 Ry estimated scf accuracy < 2.71391821 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55930.1 secs total energy = -3229.44157834 Ry estimated scf accuracy < 2.74662495 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55947.8 secs total energy = -3229.46128507 Ry estimated scf accuracy < 2.53231127 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55965.6 secs total energy = -3229.44081446 Ry estimated scf accuracy < 2.57498654 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55983.0 secs total energy = -3229.45958642 Ry estimated scf accuracy < 2.61790394 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56003.7 secs total energy = -3229.45924112 Ry estimated scf accuracy < 2.33956518 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56021.7 secs total energy = -3229.45937400 Ry estimated scf accuracy < 2.58780697 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56039.1 secs total energy = -3229.47741180 Ry estimated scf accuracy < 2.67674573 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56060.7 secs total energy = -3229.49069472 Ry estimated scf accuracy < 2.24751012 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56080.4 secs total energy = -3229.58453695 Ry estimated scf accuracy < 1.77974370 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56097.5 secs total energy = -3229.45096090 Ry estimated scf accuracy < 2.71669250 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56114.9 secs total energy = -3229.44155665 Ry estimated scf accuracy < 2.74625191 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56133.4 secs total energy = -3229.46127636 Ry estimated scf accuracy < 2.53233228 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56157.5 secs total energy = -3229.44080857 Ry estimated scf accuracy < 2.57514909 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56174.7 secs total energy = -3229.45958586 Ry estimated scf accuracy < 2.61782462 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56192.0 secs total energy = -3229.45923190 Ry estimated scf accuracy < 2.33984490 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56209.5 secs total energy = -3229.45939138 Ry estimated scf accuracy < 2.58802397 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56227.3 secs total energy = -3229.47742300 Ry estimated scf accuracy < 2.67643000 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56246.7 secs total energy = -3229.49068742 Ry estimated scf accuracy < 2.24760119 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56266.7 secs total energy = -3229.58455937 Ry estimated scf accuracy < 1.77958205 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56286.9 secs total energy = -3229.45125301 Ry estimated scf accuracy < 2.71348794 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56311.6 secs total energy = -3229.44157811 Ry estimated scf accuracy < 2.74643793 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56329.6 secs total energy = -3229.46129225 Ry estimated scf accuracy < 2.53223071 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56347.6 secs total energy = -3229.44081791 Ry estimated scf accuracy < 2.57498198 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56369.6 secs total energy = -3229.45958478 Ry estimated scf accuracy < 2.61793618 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56387.5 secs total energy = -3229.45923347 Ry estimated scf accuracy < 2.33984072 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56407.0 secs total energy = -3229.45938800 Ry estimated scf accuracy < 2.58784868 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56424.5 secs total energy = -3229.47741217 Ry estimated scf accuracy < 2.67643868 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56442.3 secs total energy = -3229.49069099 Ry estimated scf accuracy < 2.24795665 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56460.8 secs total energy = -3229.58456617 Ry estimated scf accuracy < 1.77912357 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56481.2 secs total energy = -3229.45095792 Ry estimated scf accuracy < 2.71662808 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56499.0 secs total energy = -3229.44157064 Ry estimated scf accuracy < 2.74626957 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56517.1 secs total energy = -3229.46128444 Ry estimated scf accuracy < 2.53232721 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56535.5 secs total energy = -3229.44081910 Ry estimated scf accuracy < 2.57506397 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56558.5 secs total energy = -3229.45957606 Ry estimated scf accuracy < 2.61797323 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56576.3 secs total energy = -3229.45924817 Ry estimated scf accuracy < 2.33973846 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56594.2 secs total energy = -3229.45939162 Ry estimated scf accuracy < 2.58801436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56611.9 secs total energy = -3229.47741848 Ry estimated scf accuracy < 2.67642586 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56629.9 secs total energy = -3229.49068608 Ry estimated scf accuracy < 2.24781912 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56648.4 secs total energy = -3229.58452286 Ry estimated scf accuracy < 1.77985854 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56672.8 secs total energy = -3229.45096541 Ry estimated scf accuracy < 2.71662823 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56690.7 secs total energy = -3229.44158233 Ry estimated scf accuracy < 2.74619717 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56711.2 secs total energy = -3229.46129632 Ry estimated scf accuracy < 2.53223167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56728.4 secs total energy = -3229.44082268 Ry estimated scf accuracy < 2.57505322 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56746.2 secs total energy = -3229.45957908 Ry estimated scf accuracy < 2.61802531 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56764.0 secs total energy = -3229.45924154 Ry estimated scf accuracy < 2.33974081 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56784.1 secs total energy = -3229.45939159 Ry estimated scf accuracy < 2.58798759 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56801.5 secs total energy = -3229.47740820 Ry estimated scf accuracy < 2.67643167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56819.3 secs total energy = -3229.49065748 Ry estimated scf accuracy < 2.24818160 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56838.0 secs total energy = -3229.58451692 Ry estimated scf accuracy < 1.78040352 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56855.8 secs total energy = -3229.45123971 Ry estimated scf accuracy < 2.71385242 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56880.2 secs total energy = -3229.44156289 Ry estimated scf accuracy < 2.74657250 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56898.4 secs total energy = -3229.46128296 Ry estimated scf accuracy < 2.53237501 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 56916.6 secs total energy = -3229.44079933 Ry estimated scf accuracy < 2.57510299 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56940.3 secs total energy = -3229.45958665 Ry estimated scf accuracy < 2.61791805 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56958.3 secs total energy = -3229.45923049 Ry estimated scf accuracy < 2.33973761 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56976.1 secs total energy = -3229.45936991 Ry estimated scf accuracy < 2.58790644 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56994.2 secs total energy = -3229.47740093 Ry estimated scf accuracy < 2.67681656 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57012.2 secs total energy = -3229.49068690 Ry estimated scf accuracy < 2.24776138 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57030.7 secs total energy = -3229.58455548 Ry estimated scf accuracy < 1.77950558 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57048.7 secs total energy = -3229.45095457 Ry estimated scf accuracy < 2.71664063 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57069.2 secs total energy = -3229.44155891 Ry estimated scf accuracy < 2.74652029 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57086.7 secs total energy = -3229.46128973 Ry estimated scf accuracy < 2.53211416 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57104.9 secs total energy = -3229.44081013 Ry estimated scf accuracy < 2.57521467 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57122.5 secs total energy = -3229.45958043 Ry estimated scf accuracy < 2.61793007 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57140.2 secs total energy = -3229.45922980 Ry estimated scf accuracy < 2.33984765 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57158.4 secs total energy = -3229.45938881 Ry estimated scf accuracy < 2.58804328 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57178.7 secs total energy = -3229.47742050 Ry estimated scf accuracy < 2.67638915 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57196.4 secs total energy = -3229.49069790 Ry estimated scf accuracy < 2.24754010 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57215.0 secs total energy = -3229.58454791 Ry estimated scf accuracy < 1.77958057 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57233.4 secs total energy = -3229.45125258 Ry estimated scf accuracy < 2.71373956 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57251.4 secs total energy = -3229.44156934 Ry estimated scf accuracy < 2.74660027 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57270.5 secs total energy = -3229.46127911 Ry estimated scf accuracy < 2.53261334 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57288.9 secs total energy = -3229.44081796 Ry estimated scf accuracy < 2.57508778 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57307.0 secs total energy = -3229.45957308 Ry estimated scf accuracy < 2.61798918 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57326.0 secs total energy = -3229.45924329 Ry estimated scf accuracy < 2.33970468 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57344.4 secs total energy = -3229.45939234 Ry estimated scf accuracy < 2.58780477 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57371.5 secs total energy = -3229.47741008 Ry estimated scf accuracy < 2.67637519 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57392.6 secs total energy = -3229.49068502 Ry estimated scf accuracy < 2.24775086 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57411.8 secs total energy = -3229.58453220 Ry estimated scf accuracy < 1.77975621 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57430.0 secs total energy = -3229.45096316 Ry estimated scf accuracy < 2.71665525 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57450.1 secs total energy = -3229.44155600 Ry estimated scf accuracy < 2.74656678 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57468.2 secs total energy = -3229.46129590 Ry estimated scf accuracy < 2.53214246 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57495.8 secs total energy = -3229.44081996 Ry estimated scf accuracy < 2.57510668 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57513.3 secs total energy = -3229.45958715 Ry estimated scf accuracy < 2.61788164 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57530.8 secs total energy = -3229.45924119 Ry estimated scf accuracy < 2.33985785 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57548.5 secs total energy = -3229.45938288 Ry estimated scf accuracy < 2.58803690 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57566.2 secs total energy = -3229.47740608 Ry estimated scf accuracy < 2.67646976 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57583.8 secs total energy = -3229.49067926 Ry estimated scf accuracy < 2.24774723 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57601.5 secs total energy = -3229.58454539 Ry estimated scf accuracy < 1.77974553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57619.8 secs total energy = -3229.45125205 Ry estimated scf accuracy < 2.71350457 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57638.1 secs total energy = -3229.44158251 Ry estimated scf accuracy < 2.74658711 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57656.3 secs total energy = -3229.46129098 Ry estimated scf accuracy < 2.53231100 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57684.3 secs total energy = -3229.44082068 Ry estimated scf accuracy < 2.57498727 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57701.9 secs total energy = -3229.45957749 Ry estimated scf accuracy < 2.61803189 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57719.6 secs total energy = -3229.45924682 Ry estimated scf accuracy < 2.33960224 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57737.5 secs total energy = -3229.45938314 Ry estimated scf accuracy < 2.58783645 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57754.8 secs total energy = -3229.47740390 Ry estimated scf accuracy < 2.67642240 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57772.4 secs total energy = -3229.49067338 Ry estimated scf accuracy < 2.24827190 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57790.5 secs total energy = -3229.58453973 Ry estimated scf accuracy < 1.77991844 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57808.3 secs total energy = -3229.45093976 Ry estimated scf accuracy < 2.71664880 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57827.4 secs total energy = -3229.44156963 Ry estimated scf accuracy < 2.74617709 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57845.6 secs total energy = -3229.46130287 Ry estimated scf accuracy < 2.53211055 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57863.7 secs total energy = -3229.44081281 Ry estimated scf accuracy < 2.57506451 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57883.6 secs total energy = -3229.45958482 Ry estimated scf accuracy < 2.61806167 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57901.4 secs total energy = -3229.45922584 Ry estimated scf accuracy < 2.33973903 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57919.3 secs total energy = -3229.45937516 Ry estimated scf accuracy < 2.58799725 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57936.8 secs total energy = -3229.47741151 Ry estimated scf accuracy < 2.67686358 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57954.3 secs total energy = -3229.49069790 Ry estimated scf accuracy < 2.24757625 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57974.6 secs total energy = -3229.58455389 Ry estimated scf accuracy < 1.77969397 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 57992.5 secs total energy = -3229.45125535 Ry estimated scf accuracy < 2.71371142 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58010.2 secs total energy = -3229.44156147 Ry estimated scf accuracy < 2.74661082 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58028.0 secs total energy = -3229.46127268 Ry estimated scf accuracy < 2.53254748 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58046.0 secs total energy = -3229.44081922 Ry estimated scf accuracy < 2.57498077 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58063.3 secs total energy = -3229.45957076 Ry estimated scf accuracy < 2.61789377 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58081.7 secs total energy = -3229.45924685 Ry estimated scf accuracy < 2.33972374 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58100.1 secs total energy = -3229.45939107 Ry estimated scf accuracy < 2.58786091 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58118.2 secs total energy = -3229.47742149 Ry estimated scf accuracy < 2.67638563 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58137.8 secs total energy = -3229.49068684 Ry estimated scf accuracy < 2.24786582 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58160.3 secs total energy = -3229.58453744 Ry estimated scf accuracy < 1.77993842 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58178.0 secs total energy = -3229.45093697 Ry estimated scf accuracy < 2.71644761 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58195.8 secs total energy = -3229.44155336 Ry estimated scf accuracy < 2.74652739 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58213.6 secs total energy = -3229.46130037 Ry estimated scf accuracy < 2.53207989 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58231.5 secs total energy = -3229.44080269 Ry estimated scf accuracy < 2.57504955 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58249.0 secs total energy = -3229.45959523 Ry estimated scf accuracy < 2.61797431 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58267.1 secs total energy = -3229.45922355 Ry estimated scf accuracy < 2.33990444 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58285.4 secs total energy = -3229.45938239 Ry estimated scf accuracy < 2.58803219 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58305.6 secs total energy = -3229.47740769 Ry estimated scf accuracy < 2.67649862 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58323.1 secs total energy = -3229.49068770 Ry estimated scf accuracy < 2.24788895 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58341.0 secs total energy = -3229.58455807 Ry estimated scf accuracy < 1.77921803 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58358.9 secs total energy = -3229.45125098 Ry estimated scf accuracy < 2.71401589 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58376.6 secs total energy = -3229.44156500 Ry estimated scf accuracy < 2.74695855 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58394.8 secs total energy = -3229.46127186 Ry estimated scf accuracy < 2.53239066 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58412.4 secs total energy = -3229.44082601 Ry estimated scf accuracy < 2.57500362 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58430.2 secs total energy = -3229.45958627 Ry estimated scf accuracy < 2.61759620 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58448.5 secs total energy = -3229.45920554 Ry estimated scf accuracy < 2.34059335 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58472.6 secs total energy = -3229.45937444 Ry estimated scf accuracy < 2.58794075 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58490.5 secs total energy = -3229.47741403 Ry estimated scf accuracy < 2.67636518 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58508.0 secs total energy = -3229.49066987 Ry estimated scf accuracy < 2.24813686 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58525.9 secs total energy = -3229.58453664 Ry estimated scf accuracy < 1.78011074 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58543.8 secs total energy = -3229.45094361 Ry estimated scf accuracy < 2.71649096 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58561.7 secs total energy = -3229.44154914 Ry estimated scf accuracy < 2.74639012 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58579.9 secs total energy = -3229.46128982 Ry estimated scf accuracy < 2.53222057 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58598.6 secs total energy = -3229.44080612 Ry estimated scf accuracy < 2.57506128 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58617.4 secs total energy = -3229.45957044 Ry estimated scf accuracy < 2.61818874 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58636.1 secs total energy = -3229.45922002 Ry estimated scf accuracy < 2.33983318 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58656.8 secs total energy = -3229.45937188 Ry estimated scf accuracy < 2.58799561 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58674.7 secs total energy = -3229.47740486 Ry estimated scf accuracy < 2.67647484 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58692.1 secs total energy = -3229.49068650 Ry estimated scf accuracy < 2.24780843 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58710.2 secs total energy = -3229.58454943 Ry estimated scf accuracy < 1.77998131 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58728.2 secs total energy = -3229.45123347 Ry estimated scf accuracy < 2.71337548 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58745.9 secs total energy = -3229.44157372 Ry estimated scf accuracy < 2.74664825 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58764.0 secs total energy = -3229.46128488 Ry estimated scf accuracy < 2.53229066 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58782.5 secs total energy = -3229.44081982 Ry estimated scf accuracy < 2.57506044 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58801.1 secs total energy = -3229.45958147 Ry estimated scf accuracy < 2.61781654 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58819.9 secs total energy = -3229.45923884 Ry estimated scf accuracy < 2.33976164 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58838.8 secs total energy = -3229.45937775 Ry estimated scf accuracy < 2.58785050 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58857.4 secs total energy = -3229.47740509 Ry estimated scf accuracy < 2.67643139 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58875.8 secs total energy = -3229.49069453 Ry estimated scf accuracy < 2.24767354 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58894.3 secs total energy = -3229.58455481 Ry estimated scf accuracy < 1.77975736 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58913.3 secs total energy = -3229.45092998 Ry estimated scf accuracy < 2.71661880 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58932.0 secs total energy = -3229.44155839 Ry estimated scf accuracy < 2.74623171 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58950.1 secs total energy = -3229.46129351 Ry estimated scf accuracy < 2.53215640 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58968.6 secs total energy = -3229.44081108 Ry estimated scf accuracy < 2.57507255 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 58986.7 secs total energy = -3229.45957468 Ry estimated scf accuracy < 2.61810003 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59004.6 secs total energy = -3229.45923485 Ry estimated scf accuracy < 2.33980273 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59023.1 secs total energy = -3229.45938378 Ry estimated scf accuracy < 2.58803228 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59040.5 secs total energy = -3229.47740503 Ry estimated scf accuracy < 2.67647584 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59063.2 secs total energy = -3229.49069749 Ry estimated scf accuracy < 2.24758390 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 59079.8 secs total energy = -3229.58455082 Ry estimated scf accuracy < 1.77973252 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59096.4 secs total energy = -3229.45124274 Ry estimated scf accuracy < 2.71354219 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59112.8 secs total energy = -3229.44157942 Ry estimated scf accuracy < 2.74658444 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59129.4 secs total energy = -3229.46128884 Ry estimated scf accuracy < 2.53227551 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 59146.1 secs total energy = -3229.44082354 Ry estimated scf accuracy < 2.57490615 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59162.9 secs total energy = -3229.45958698 Ry estimated scf accuracy < 2.61795302 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59179.7 secs total energy = -3229.45924803 Ry estimated scf accuracy < 2.33974347 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59196.0 secs total energy = -3229.45939178 Ry estimated scf accuracy < 2.58784302 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59212.8 secs total energy = -3229.47740928 Ry estimated scf accuracy < 2.67642282 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59236.6 secs total energy = -3229.49068644 Ry estimated scf accuracy < 2.24772983 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59254.1 secs total energy = -3229.58455070 Ry estimated scf accuracy < 1.77979945 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59271.3 secs total energy = -3229.45096447 Ry estimated scf accuracy < 2.71647895 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59288.5 secs total energy = -3229.44156466 Ry estimated scf accuracy < 2.74617928 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59462.5 secs total energy = -3229.46128349 Ry estimated scf accuracy < 2.53251347 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 59705.3 secs total energy = -3229.44081444 Ry estimated scf accuracy < 2.57512864 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59928.1 secs total energy = -3229.45957552 Ry estimated scf accuracy < 2.61799906 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60149.8 secs total energy = -3229.45924825 Ry estimated scf accuracy < 2.33970145 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60361.6 secs total energy = -3229.45939092 Ry estimated scf accuracy < 2.58800610 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60601.0 secs total energy = -3229.47740913 Ry estimated scf accuracy < 2.67643553 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 60859.3 secs total energy = -3229.49066928 Ry estimated scf accuracy < 2.24785516 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 61133.0 secs total energy = -3229.58452226 Ry estimated scf accuracy < 1.78028735 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 61400.5 secs total energy = -3229.45124543 Ry estimated scf accuracy < 2.71345888 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 61658.9 secs total energy = -3229.44157176 Ry estimated scf accuracy < 2.74658980 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 61932.7 secs total energy = -3229.46129618 Ry estimated scf accuracy < 2.53247404 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 62220.6 secs total energy = -3229.44081491 Ry estimated scf accuracy < 2.57504910 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 62490.5 secs total energy = -3229.45956950 Ry estimated scf accuracy < 2.61813795 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 62756.0 secs total energy = -3229.45923329 Ry estimated scf accuracy < 2.33986856 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 63041.0 secs total energy = -3229.45937821 Ry estimated scf accuracy < 2.58786689 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 63315.9 secs total energy = -3229.47739988 Ry estimated scf accuracy < 2.67645850 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 63588.4 secs total energy = -3229.49068299 Ry estimated scf accuracy < 2.24769104 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 63866.1 secs total energy = -3229.58454560 Ry estimated scf accuracy < 1.77986507 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 64139.4 secs total energy = -3229.45095756 Ry estimated scf accuracy < 2.71660896 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 64412.1 secs total energy = -3229.44156893 Ry estimated scf accuracy < 2.74628436 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 64695.9 secs total energy = -3229.46129538 Ry estimated scf accuracy < 2.53226938 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 64969.6 secs total energy = -3229.44080932 Ry estimated scf accuracy < 2.57513201 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 65242.5 secs total energy = -3229.45958446 Ry estimated scf accuracy < 2.61788421 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 65499.1 secs total energy = -3229.45924757 Ry estimated scf accuracy < 2.33966747 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 65791.6 secs total energy = -3229.45938825 Ry estimated scf accuracy < 2.58800264 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 66063.9 secs total energy = -3229.47740686 Ry estimated scf accuracy < 2.67643141 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 66347.4 secs total energy = -3229.49066911 Ry estimated scf accuracy < 2.24780829 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 66642.4 secs total energy = -3229.58454261 Ry estimated scf accuracy < 1.78025401 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 66928.5 secs total energy = -3229.45094193 Ry estimated scf accuracy < 2.71653190 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 67200.4 secs total energy = -3229.44158286 Ry estimated scf accuracy < 2.74616861 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 67471.9 secs total energy = -3229.46131141 Ry estimated scf accuracy < 2.53207517 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 67754.8 secs total energy = -3229.44081609 Ry estimated scf accuracy < 2.57501014 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68021.7 secs total energy = -3229.45959485 Ry estimated scf accuracy < 2.61796402 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68277.2 secs total energy = -3229.45923384 Ry estimated scf accuracy < 2.33972933 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68548.5 secs total energy = -3229.45938279 Ry estimated scf accuracy < 2.58799548 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68805.2 secs total energy = -3229.47739404 Ry estimated scf accuracy < 2.67650759 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 69072.0 secs total energy = -3229.49067392 Ry estimated scf accuracy < 2.24800861 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 69315.4 secs total energy = -3229.58455802 Ry estimated scf accuracy < 1.77963151 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 69599.8 secs total energy = -3229.45124886 Ry estimated scf accuracy < 2.71364074 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 69888.6 secs total energy = -3229.44155689 Ry estimated scf accuracy < 2.74661877 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 70182.8 secs total energy = -3229.46127332 Ry estimated scf accuracy < 2.53265169 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 70467.9 secs total energy = -3229.44081183 Ry estimated scf accuracy < 2.57515619 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70755.2 secs total energy = -3229.45957220 Ry estimated scf accuracy < 2.61797378 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 71039.5 secs total energy = -3229.45924015 Ry estimated scf accuracy < 2.33963229 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 71309.7 secs total energy = -3229.45938617 Ry estimated scf accuracy < 2.58788805 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 71571.9 secs total energy = -3229.47740584 Ry estimated scf accuracy < 2.67639952 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 71839.4 secs total energy = -3229.49068588 Ry estimated scf accuracy < 2.24789028 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 72113.3 secs total energy = -3229.58455240 Ry estimated scf accuracy < 1.77969037 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 72384.0 secs total energy = -3229.45096438 Ry estimated scf accuracy < 2.71631384 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 72630.1 secs total energy = -3229.44158386 Ry estimated scf accuracy < 2.74628944 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 72905.3 secs total energy = -3229.46130465 Ry estimated scf accuracy < 2.53227416 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73123.8 secs total energy = -3229.44082216 Ry estimated scf accuracy < 2.57506927 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73259.8 secs total energy = -3229.45957693 Ry estimated scf accuracy < 2.61794459 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73373.1 secs total energy = -3229.45923867 Ry estimated scf accuracy < 2.33976755 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73391.9 secs total energy = -3229.45939102 Ry estimated scf accuracy < 2.58794512 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73407.6 secs total energy = -3229.47740998 Ry estimated scf accuracy < 2.67643245 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73422.8 secs total energy = -3229.49066638 Ry estimated scf accuracy < 2.24783709 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73440.5 secs total energy = -3229.58453295 Ry estimated scf accuracy < 1.78046668 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73472.7 secs total energy = -3229.45121331 Ry estimated scf accuracy < 2.71387103 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73494.6 secs total energy = -3229.44153490 Ry estimated scf accuracy < 2.74691120 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73512.5 secs total energy = -3229.46128048 Ry estimated scf accuracy < 2.53213375 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73527.5 secs total energy = -3229.44079769 Ry estimated scf accuracy < 2.57499233 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73542.3 secs total energy = -3229.45958152 Ry estimated scf accuracy < 2.61808026 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73557.3 secs total energy = -3229.45923204 Ry estimated scf accuracy < 2.33980767 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73573.0 secs total energy = -3229.45937708 Ry estimated scf accuracy < 2.58799628 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73592.4 secs total energy = -3229.47738701 Ry estimated scf accuracy < 2.67656410 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73607.7 secs total energy = -3229.49068111 Ry estimated scf accuracy < 2.24831779 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73626.6 secs total energy = -3229.58455340 Ry estimated scf accuracy < 1.77953276 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73649.8 secs total energy = -3229.45094722 Ry estimated scf accuracy < 2.71659978 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73664.9 secs total energy = -3229.44157509 Ry estimated scf accuracy < 2.74646341 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73679.8 secs total energy = -3229.46127313 Ry estimated scf accuracy < 2.53238024 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73695.8 secs total energy = -3229.44082426 Ry estimated scf accuracy < 2.57497477 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73716.7 secs total energy = -3229.45959279 Ry estimated scf accuracy < 2.61783535 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73731.5 secs total energy = -3229.45923506 Ry estimated scf accuracy < 2.33960507 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73747.7 secs total energy = -3229.45939155 Ry estimated scf accuracy < 2.58821872 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73769.9 secs total energy = -3229.47741355 Ry estimated scf accuracy < 2.67641533 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73797.4 secs total energy = -3229.49065642 Ry estimated scf accuracy < 2.24821958 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73813.6 secs total energy = -3229.58453462 Ry estimated scf accuracy < 1.78044888 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73838.2 secs total energy = -3229.45120828 Ry estimated scf accuracy < 2.71391773 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73853.0 secs total energy = -3229.44154846 Ry estimated scf accuracy < 2.74687005 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73867.9 secs total energy = -3229.46128495 Ry estimated scf accuracy < 2.53216802 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.2 total cpu time spent up to now is 73883.0 secs total energy = -3229.44080135 Ry estimated scf accuracy < 2.57507637 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73898.2 secs total energy = -3229.45958395 Ry estimated scf accuracy < 2.61784255 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73926.5 secs total energy = -3229.45922119 Ry estimated scf accuracy < 2.33979827 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 73985.2 secs total energy = -3229.45938941 Ry estimated scf accuracy < 2.58782996 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 74056.5 secs total energy = -3229.47740057 Ry estimated scf accuracy < 2.67647324 Ry iteration #*** ecut= 80.00 Ry beta= 0.70 CG style diagonalization