Program PWSCF v.6.4.1 starts on 21Nov2022 at 10:13:50 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 32 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Message from routine cell_base_init: DEPRECATED: use true lattice parameter, not A to a.u. conversion factor file Si.pbe-n-kjpaw.UPF: wavefunction(s) 3S renormalized file O.pbe-n-kjpaw.UPF: wavefunction(s) 2P renormalized file Ti.pbe-spn-kjpaw.UPF: wavefunction(s) 3S 3P 3D renormalized file Na.pbe-spn-kjgipaw.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used 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 1271 508 125 177748 44962 5614 Max 1274 512 128 177756 44970 5626 Sum 40725 16281 4053 5688079 1438923 179813 Title: ETS-10 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 20326.2036 (a.u.)^3 number of atoms/cell = 168 number of atomic types = 4 number of electrons = 1024.00 number of Kohn-Sham states= 512 kinetic-energy cutoff = 65.0000 Ry charge density cutoff = 650.0000 Ry convergence threshold = 1.0E-04 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 1.889727 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) = ( 14.850000 0.000000 0.000000 ) a(2) = ( 0.000000 14.850000 0.000000 ) a(3) = ( 3.964030 -3.406600 13.658610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.067340 0.000000 -0.019544 ) b(2) = ( -0.000000 0.067340 0.016795 ) b(3) = ( 0.000000 0.000000 0.073214 ) PseudoPot. # 1 for Si read from file: /home/bruna/pseudopotenciais/Si.pbe-n-kjpaw.UPF MD5 check sum: 98e4cd7a77522d937abcc5ef486148da Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1141 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 O read from file: /home/bruna/pseudopotenciais/O.pbe-n-kjpaw.UPF MD5 check sum: 0a89ec58d21c25194c54ba129b7dad63 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) 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. # 3 for Ti read from file: /home/bruna/pseudopotenciais/Ti.pbe-spn-kjpaw.UPF MD5 check sum: 01f69b0d8ba4438b2e03ac6ea4af1c0b Pseudo is Projector augmented-wave + core cor, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Na read from file: /home/bruna/pseudopotenciais/Na.pbe-spn-kjgipaw.UPF MD5 check sum: d9e0e661a3ab2c596a5ff87d99865b51 Pseudo is Projector augmented-wave + core cor, Zval = 9.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1121 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 Si 4.00 28.09000 Si( 1.00) O 6.00 16.00000 O ( 1.00) Ti 12.00 47.86700 Ti( 1.00) Na 9.00 22.99000 Na( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 7.5057785 5.5412789 6.0677288 ) 2 Ti tau( 2) = ( 9.3087182 7.5057785 12.8367275 ) 3 Ti tau( 3) = ( 11.2216978 5.4612389 6.0677288 ) 4 Ti tau( 4) = ( 9.3887582 11.2216978 12.8367275 ) 5 Ti tau( 5) = ( 3.7956593 5.6369089 6.0141188 ) 6 Ti tau( 6) = ( 9.2130882 3.7956593 12.7831175 ) 7 Ti tau( 7) = ( 0.0853900 5.5726089 5.9992288 ) 8 Ti tau( 8) = ( 9.2773882 0.0853900 12.7682275 ) 9 Si tau( 9) = ( 13.0342875 1.9647996 9.3837282 ) 10 Si tau( 10) = ( 1.9647996 1.8157096 2.6147295 ) 11 Si tau( 11) = ( 5.6645289 1.9163896 9.3956382 ) 12 Si tau( 12) = ( 1.9163896 9.1854682 2.6266395 ) 13 Si tau( 13) = ( 12.9815675 9.3332282 9.3726282 ) 14 Si tau( 14) = ( 9.3332282 1.8684296 2.6036295 ) 15 Si tau( 15) = ( 5.7369989 9.3211982 9.2228982 ) 16 Si tau( 16) = ( 9.3211982 9.1129982 2.4538995 ) 17 Si tau( 17) = ( 7.2417486 2.5769195 4.7012091 ) 18 Si tau( 18) = ( 12.2730776 7.2417486 11.4702078 ) 19 Si tau( 19) = ( 11.6158177 2.5680095 4.4753891 ) 20 Si tau( 20) = ( 12.2819876 11.6158177 11.2443878 ) 21 Si tau( 21) = ( 4.1891892 2.7291295 4.5271091 ) 22 Si tau( 22) = ( 12.1208676 4.1891892 11.2961078 ) 23 Si tau( 23) = ( 7.9306385 2.5947395 7.4773085 ) 24 Si tau( 24) = ( 2.5947395 6.9193587 0.7083099 ) 25 Si tau( 25) = ( 10.9866179 2.4327295 7.2628686 ) 26 Si tau( 26) = ( 2.4327295 3.8633792 0.4938699 ) 27 Si tau( 27) = ( 14.6737271 2.5644495 4.6836091 ) 28 Si tau( 28) = ( 12.2855476 14.6737271 11.4526078 ) 29 Si tau( 29) = ( 0.4551499 2.6556295 7.4838085 ) 30 Si tau( 30) = ( 2.6556295 14.3948472 0.7148099 ) 31 Si tau( 31) = ( 3.5146993 2.6253295 7.3180986 ) 32 Si tau( 32) = ( 2.6253295 11.3352978 0.5490999 ) 33 Si tau( 33) = ( 7.1190886 8.3822284 4.4523791 ) 34 Si tau( 34) = ( 6.4677687 7.1190886 11.2213778 ) 35 Si tau( 35) = ( 11.4686578 8.4141584 4.5687991 ) 36 Si tau( 36) = ( 6.4358387 11.4686578 11.3377978 ) 37 Si tau( 37) = ( 4.0773592 8.6196783 4.6570691 ) 38 Si tau( 38) = ( 6.2303188 4.0773592 11.4260678 ) 39 Si tau( 39) = ( 10.8116879 8.4233684 7.3668386 ) 40 Si tau( 40) = ( 8.4233684 4.0383092 0.5978399 ) 41 Si tau( 41) = ( 7.7827385 8.6018583 7.2008586 ) 42 Si tau( 42) = ( 8.6018583 7.0672586 0.4318599 ) 43 Si tau( 43) = ( 14.5351772 8.5158783 4.5774691 ) 44 Si tau( 44) = ( 6.3341188 14.5351772 11.3464678 ) 45 Si tau( 45) = ( 0.3317499 8.5540483 7.3727886 ) 46 Si tau( 46) = ( 8.5540483 14.5182472 0.6037899 ) 47 Si tau( 47) = ( 3.4083693 8.5763183 7.4426486 ) 48 Si tau( 48) = ( 8.5763183 11.4416278 0.6736499 ) 49 O tau( 49) = ( 8.1997184 1.8093196 3.7020993 ) 50 O tau( 50) = ( 13.0406775 8.1997184 10.4710980 ) 51 O tau( 51) = ( 7.5886485 4.1337892 4.8084291 ) 52 O tau( 52) = ( 10.7162079 7.5886485 11.5774278 ) 53 O tau( 53) = ( 7.4172786 1.9656896 6.1332588 ) 54 O tau( 54) = ( 12.8843075 7.4172786 12.9022575 ) 55 O tau( 55) = ( 5.7257089 2.4030295 4.2368492 ) 56 O tau( 56) = ( 12.4469676 5.7257089 11.0058479 ) 57 O tau( 57) = ( 10.7626879 1.9612396 3.2964994 ) 58 O tau( 58) = ( 12.8887575 10.7626879 10.0654980 ) 59 O tau( 59) = ( 13.1712074 2.3219495 4.2062592 ) 60 O tau( 60) = ( 12.5280476 13.1712074 10.9752579 ) 61 O tau( 61) = ( 11.3488178 4.1330492 4.6592391 ) 62 O tau( 62) = ( 10.7169479 11.3488178 11.4282378 ) 63 O tau( 63) = ( 11.2142678 1.8678296 5.8224189 ) 64 O tau( 64) = ( 12.9821675 11.2142678 12.5914176 ) 65 O tau( 65) = ( 3.3468893 2.1522096 3.3268294 ) 66 O tau( 66) = ( 12.6977875 3.3468893 10.0958280 ) 67 O tau( 67) = ( 3.9861892 4.3063492 4.6882091 ) 68 O tau( 68) = ( 10.5436480 3.9861892 11.4572078 ) 69 O tau( 69) = ( 7.3038186 6.9941486 7.1251686 ) 70 O tau( 70) = ( 6.9941486 7.5461785 0.3561699 ) 71 O tau( 71) = ( 11.2574878 6.8350087 4.6984991 ) 72 O tau( 72) = ( 8.0149884 11.2574878 11.4674978 ) 73 O tau( 73) = ( 9.3706482 5.9300488 5.9204388 ) 74 O tau( 74) = ( 8.9199483 9.3706482 12.6894375 ) 75 O tau( 75) = ( 5.6373589 5.1602290 6.1906588 ) 76 O tau( 76) = ( 9.6897681 5.6373589 12.9596575 ) 77 O tau( 77) = ( 7.7981785 4.1824992 7.3476086 ) 78 O tau( 78) = ( 4.1824992 7.0518186 0.5786099 ) 79 O tau( 79) = ( 7.2546386 6.8326287 4.6521191 ) 80 O tau( 80) = ( 7.9943684 7.4068486 11.4199478 ) 81 O tau( 81) = ( 13.0917575 5.0746890 6.0669188 ) 82 O tau( 82) = ( 9.7753081 13.0917575 12.8359175 ) 83 O tau( 83) = ( 11.2516978 4.0059392 7.2030286 ) 84 O tau( 84) = ( 4.0059392 3.5982993 0.4340299 ) 85 O tau( 85) = ( 11.0883478 6.8519387 7.2671986 ) 86 O tau( 86) = ( 6.8519387 3.7616493 0.4981999 ) 87 O tau( 87) = ( 3.7909093 7.0501886 4.7583391 ) 88 O tau( 88) = ( 7.7998085 3.7909093 11.5273378 ) 89 O tau( 89) = ( 3.7736793 4.2013592 7.2449986 ) 90 O tau( 90) = ( 4.2013592 11.0763178 0.4759999 ) 91 O tau( 91) = ( 3.6801293 7.0048886 7.3107886 ) 92 O tau( 92) = ( 7.0048886 11.1698678 0.5417899 ) 93 O tau( 93) = ( 9.4581082 2.1786396 7.6941885 ) 94 O tau( 94) = ( 2.1786396 5.3918890 0.9251898 ) 95 O tau( 95) = ( 7.0789886 2.0314796 8.6775883 ) 96 O tau( 96) = ( 2.0314796 7.7709985 1.9085896 ) 97 O tau( 97) = ( 14.4498172 2.0814996 8.7347883 ) 98 O tau( 98) = ( 2.0809696 0.3808299 2.0190396 ) 99 O tau( 99) = ( 11.9340477 1.6970597 8.2825484 ) 100 O tau( 100) = ( 1.6970597 2.9159494 1.5135497 ) 101 O tau( 101) = ( 0.8014498 1.8219496 3.6844993 ) 102 O tau( 102) = ( 13.0280475 0.8014498 10.4534980 ) 103 O tau( 103) = ( 0.1112300 4.1346892 4.7707891 ) 104 O tau( 104) = ( 10.7153079 0.1112300 11.5397878 ) 105 O tau( 105) = ( 14.8317271 1.9936096 6.1289188 ) 106 O tau( 106) = ( 12.8563875 14.8317271 12.8979175 ) 107 O tau( 107) = ( 3.7580893 2.0571696 5.8790089 ) 108 O tau( 108) = ( 12.7928275 3.7580893 12.6480075 ) 109 O tau( 109) = ( 14.8443571 6.9533586 4.7125791 ) 110 O tau( 110) = ( 7.8966385 14.8443571 11.4815778 ) 111 O tau( 111) = ( 1.9334696 6.0423188 5.8773889 ) 112 O tau( 112) = ( 8.8076783 1.9334696 12.6463875 ) 113 O tau( 113) = ( 0.2454700 4.2316592 7.3189086 ) 114 O tau( 114) = ( 4.2316592 14.6045272 0.5499099 ) 115 O tau( 115) = ( 0.0882100 6.9780086 7.2631386 ) 116 O tau( 116) = ( 6.9780086 14.7617871 0.4941399 ) 117 O tau( 117) = ( 2.0016296 2.3491195 7.7431885 ) 118 O tau( 118) = ( 2.3491195 12.8483675 0.9741898 ) 119 O tau( 119) = ( 5.6057289 8.8600983 4.2641992 ) 120 O tau( 120) = ( 5.9898988 5.6057289 11.0331979 ) 121 O tau( 121) = ( 7.7188785 9.0981482 5.7187189 ) 122 O tau( 122) = ( 5.7518489 7.7188785 12.4877176 ) 123 O tau( 123) = ( 11.1254678 9.0461682 5.9624088 ) 124 O tau( 124) = ( 5.8038289 11.1254678 12.7314075 ) 125 O tau( 125) = ( 12.9943375 8.7274883 4.2170892 ) 126 O tau( 126) = ( 6.1225088 12.9943375 10.9860879 ) 127 O tau( 127) = ( 3.1582994 9.3474782 3.5965093 ) 128 O tau( 128) = ( 5.5025189 3.1582994 10.3655080 ) 129 O tau( 129) = ( 3.7966993 9.2334282 6.0715188 ) 130 O tau( 130) = ( 5.6165689 3.7966993 12.8405175 ) 131 O tau( 131) = ( 10.5360780 9.0525582 3.4657293 ) 132 O tau( 132) = ( 5.7974389 10.5360780 10.2347280 ) 133 O tau( 133) = ( 7.9404385 8.7926883 3.1754694 ) 134 O tau( 134) = ( 6.0573188 7.9404385 9.9444681 ) 135 O tau( 135) = ( 9.2818382 8.6942283 7.7347985 ) 136 O tau( 136) = ( 8.6942283 5.5681589 0.9657998 ) 137 O tau( 137) = ( 11.6922977 9.1266582 8.4728884 ) 138 O tau( 138) = ( 9.1266582 3.1576994 1.7038897 ) 139 O tau( 139) = ( 6.8171887 9.4973182 8.0854384 ) 140 O tau( 140) = ( 9.4973182 8.0328084 1.3164397 ) 141 O tau( 141) = ( 14.2846572 9.2461982 8.4728884 ) 142 O tau( 142) = ( 9.2461982 0.5653399 1.7038897 ) 143 O tau( 143) = ( 14.8452471 9.1680882 5.9697188 ) 144 O tau( 144) = ( 5.6819089 14.8452471 12.7387175 ) 145 O tau( 145) = ( 1.8602596 8.8419883 7.7331785 ) 146 O tau( 146) = ( 8.8419883 12.9897375 0.9641798 ) 147 O tau( 147) = ( 0.5718699 9.2104182 3.4705993 ) 148 O tau( 148) = ( 5.6395789 0.5718699 10.2395980 ) 149 O tau( 149) = ( 4.2802192 9.2251182 8.5868783 ) 150 O tau( 150) = ( 9.2251182 10.5697779 1.8178796 ) 151 O tau( 151) = ( 4.4953891 1.9082196 8.3320984 ) 152 O tau( 152) = ( 1.9082196 10.3546080 1.5630997 ) 153 Na tau( 153) = ( 5.7050789 14.4970072 5.0867290 ) 154 Na tau( 154) = ( 1.7637697 11.8443777 6.9428787 ) 155 Na tau( 155) = ( 1.9615196 14.5378872 5.0689390 ) 156 Na tau( 156) = ( 5.5073289 11.8035077 6.9606686 ) 157 Na tau( 157) = ( 17.8384865 2.1207796 10.4662580 ) 158 Na tau( 158) = ( 13.1915674 14.5202772 5.0525890 ) 159 Na tau( 159) = ( 15.9030169 1.9261296 12.7979475 ) 160 Na tau( 160) = ( 17.7776165 5.8625489 10.5746979 ) 161 Na tau( 161) = ( 9.4479982 14.5611472 5.0347890 ) 162 Na tau( 162) = ( 15.7928569 5.6621989 13.0262875 ) 163 Na tau( 163) = ( 17.6425766 9.5980281 10.7848679 ) 164 Na tau( 164) = ( 15.7071169 9.4033782 13.1165575 ) 165 Na tau( 165) = ( 17.5817066 13.3397974 10.8933079 ) 166 Na tau( 166) = ( 15.5969570 13.1394474 13.3448974 ) 167 Na tau( 167) = ( 9.2778282 11.7397977 7.0881686 ) 168 Na tau( 168) = ( 12.9832375 11.4128678 7.0816286 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 2844040 G-vectors FFT dimensions: ( 240, 240, 225) Smooth grid: 719462 G-vectors FFT dimensions: ( 150, 150, 144) Estimated max dynamical RAM per process > 554.98 MB Estimated total dynamical RAM > 17.34 GB Initial potential from superposition of free atoms starting charge 1023.86498, renormalised to 1024.00000 Starting wfcs are 736 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 143.1 secs Self-consistent Calculation iteration # 1 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 245.6 secs total energy = -9416.26234359 Ry Harris-Foulkes estimate = -9451.46136433 Ry estimated scf accuracy < 62.75756898 Ry iteration # 2 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 8.0 total cpu time spent up to now is 405.6 secs total energy = -9396.75477397 Ry Harris-Foulkes estimate = -9446.02155463 Ry estimated scf accuracy < 222.95885716 Ry iteration # 3 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 8.0 total cpu time spent up to now is 570.7 secs total energy = -9423.79512759 Ry Harris-Foulkes estimate = -9441.15313120 Ry estimated scf accuracy < 104.37867404 Ry iteration # 4 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 4.0 total cpu time spent up to now is 663.0 secs total energy = -9434.04046411 Ry Harris-Foulkes estimate = -9437.59516662 Ry estimated scf accuracy < 20.02312681 Ry iteration # 5 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 4.0 total cpu time spent up to now is 752.1 secs total energy = -9432.83882625 Ry Harris-Foulkes estimate = -9434.87037613 Ry estimated scf accuracy < 12.34144681 Ry iteration # 6 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 834.4 secs total energy = -9431.19856734 Ry Harris-Foulkes estimate = -9433.11698120 Ry estimated scf accuracy < 7.90888899 Ry iteration # 7 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 11.0 total cpu time spent up to now is 963.6 secs total energy = -9434.09689456 Ry Harris-Foulkes estimate = -9434.44949616 Ry estimated scf accuracy < 24.62196915 Ry iteration # 8 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1043.6 secs total energy = -9432.89834342 Ry Harris-Foulkes estimate = -9434.11758704 Ry estimated scf accuracy < 23.26783258 Ry iteration # 9 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 12.0 total cpu time spent up to now is 1157.1 secs total energy = -9433.66940179 Ry Harris-Foulkes estimate = -9433.88336870 Ry estimated scf accuracy < 14.39995830 Ry iteration # 10 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1236.9 secs total energy = -9432.94385854 Ry Harris-Foulkes estimate = -9433.67938883 Ry estimated scf accuracy < 13.67127608 Ry iteration # 11 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 15.0 total cpu time spent up to now is 1356.7 secs total energy = -9434.45008376 Ry Harris-Foulkes estimate = -9434.25263086 Ry estimated scf accuracy < 21.38579321 Ry iteration # 12 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1436.4 secs total energy = -9434.40557486 Ry Harris-Foulkes estimate = -9434.47203647 Ry estimated scf accuracy < 21.91079274 Ry iteration # 13 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1518.8 secs total energy = -9434.27552105 Ry Harris-Foulkes estimate = -9434.46090740 Ry estimated scf accuracy < 21.71077061 Ry iteration # 14 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1598.7 secs total energy = -9433.40577710 Ry Harris-Foulkes estimate = -9434.29836227 Ry estimated scf accuracy < 21.34237335 Ry iteration # 15 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 12.0 total cpu time spent up to now is 1707.1 secs total energy = -9434.73192353 Ry Harris-Foulkes estimate = -9434.00794269 Ry estimated scf accuracy < 10.74731352 Ry iteration # 16 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 10.0 negative rho (up, down): 4.559E-08 0.000E+00 total cpu time spent up to now is 1856.0 secs total energy = -9440.12579509 Ry Harris-Foulkes estimate = -9444.09812228 Ry estimated scf accuracy < 235.06683565 Ry iteration # 17 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.72E-04, avg # of iterations = 20.0 total cpu time spent up to now is 1988.3 secs total energy = -9428.86263924 Ry Harris-Foulkes estimate = -9440.95492238 Ry estimated scf accuracy < 137.42112201 Ry iteration # 18 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 6.0 total cpu time spent up to now is 2131.3 secs total energy = -9433.44810257 Ry Harris-Foulkes estimate = -9436.92236908 Ry estimated scf accuracy < 17.05810181 Ry iteration # 19 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 4.0 total cpu time spent up to now is 2221.2 secs total energy = -9429.74355343 Ry Harris-Foulkes estimate = -9433.84640094 Ry estimated scf accuracy < 9.26926828 Ry iteration # 20 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 9.0 total cpu time spent up to now is 2373.5 secs total energy = -9424.44336485 Ry Harris-Foulkes estimate = -9442.23644422 Ry estimated scf accuracy < 210.58490796 Ry iteration # 21 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 8.0 total cpu time spent up to now is 2512.4 secs total energy = -9433.21663254 Ry Harris-Foulkes estimate = -9433.75226259 Ry estimated scf accuracy < 13.91081844 Ry iteration # 22 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 9.0 total cpu time spent up to now is 2613.6 secs total energy = -9433.21516356 Ry Harris-Foulkes estimate = -9433.58690141 Ry estimated scf accuracy < 7.24691880 Ry iteration # 23 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 14.0 total cpu time spent up to now is 2727.4 secs total energy = -9432.97860335 Ry Harris-Foulkes estimate = -9433.43249775 Ry estimated scf accuracy < 7.00716353 Ry iteration # 24 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 12.0 total cpu time spent up to now is 2837.5 secs total energy = -9433.06586569 Ry Harris-Foulkes estimate = -9433.52664514 Ry estimated scf accuracy < 6.59389713 Ry iteration # 25 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 2941.7 secs total energy = -9433.29733169 Ry Harris-Foulkes estimate = -9433.34813207 Ry estimated scf accuracy < 4.88440466 Ry iteration # 26 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3021.3 secs total energy = -9433.34538475 Ry Harris-Foulkes estimate = -9433.30502321 Ry estimated scf accuracy < 4.74230144 Ry iteration # 27 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3101.2 secs total energy = -9433.34129925 Ry Harris-Foulkes estimate = -9433.35863718 Ry estimated scf accuracy < 4.90115270 Ry iteration # 28 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3180.8 secs total energy = -9432.27732317 Ry Harris-Foulkes estimate = -9433.34646114 Ry estimated scf accuracy < 4.87295375 Ry iteration # 29 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 3297.3 secs total energy = -9432.49627740 Ry Harris-Foulkes estimate = -9434.70539000 Ry estimated scf accuracy < 11.92448793 Ry iteration # 30 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 12.0 total cpu time spent up to now is 3430.5 secs total energy = -9432.38785360 Ry Harris-Foulkes estimate = -9434.05182535 Ry estimated scf accuracy < 21.06842398 Ry iteration # 31 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 3538.0 secs total energy = -9432.88156617 Ry Harris-Foulkes estimate = -9433.98277225 Ry estimated scf accuracy < 19.50059285 Ry iteration # 32 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 3640.1 secs total energy = -9432.65028537 Ry Harris-Foulkes estimate = -9433.40578175 Ry estimated scf accuracy < 7.92355523 Ry iteration # 33 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 9.0 total cpu time spent up to now is 3753.1 secs total energy = -9432.59521123 Ry Harris-Foulkes estimate = -9434.85604444 Ry estimated scf accuracy < 24.26983705 Ry iteration # 34 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 7.0 total cpu time spent up to now is 3857.8 secs total energy = -9433.14268551 Ry Harris-Foulkes estimate = -9433.41224942 Ry estimated scf accuracy < 4.44227514 Ry iteration # 35 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3937.5 secs total energy = -9432.94424306 Ry Harris-Foulkes estimate = -9433.15691107 Ry estimated scf accuracy < 3.71687062 Ry iteration # 36 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 17.0 total cpu time spent up to now is 4060.9 secs total energy = -9433.13819024 Ry Harris-Foulkes estimate = -9433.30102703 Ry estimated scf accuracy < 7.38757950 Ry iteration # 37 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4140.5 secs total energy = -9433.20793424 Ry Harris-Foulkes estimate = -9433.14733115 Ry estimated scf accuracy < 6.85709135 Ry iteration # 38 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 11.0 total cpu time spent up to now is 4261.5 secs total energy = -9432.43765937 Ry Harris-Foulkes estimate = -9435.37651288 Ry estimated scf accuracy < 31.61182693 Ry iteration # 39 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 4367.6 secs total energy = -9432.75471225 Ry Harris-Foulkes estimate = -9433.37924425 Ry estimated scf accuracy < 8.30697720 Ry iteration # 40 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 12.0 total cpu time spent up to now is 4482.6 secs total energy = -9432.98309662 Ry Harris-Foulkes estimate = -9433.65279521 Ry estimated scf accuracy < 12.62888498 Ry iteration # 41 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 7.0 total cpu time spent up to now is 4581.3 secs total energy = -9433.08108087 Ry Harris-Foulkes estimate = -9433.27387341 Ry estimated scf accuracy < 5.81615592 Ry iteration # 42 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4661.0 secs total energy = -9433.06346488 Ry Harris-Foulkes estimate = -9433.09530208 Ry estimated scf accuracy < 5.18891677 Ry iteration # 43 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 15.0 total cpu time spent up to now is 4777.4 secs total energy = -9433.01078467 Ry Harris-Foulkes estimate = -9433.22280514 Ry estimated scf accuracy < 7.79764918 Ry iteration # 44 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4857.2 secs total energy = -9432.12634573 Ry Harris-Foulkes estimate = -9433.02276963 Ry estimated scf accuracy < 6.97802062 Ry iteration # 45 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 4972.4 secs total energy = -9432.71986141 Ry Harris-Foulkes estimate = -9434.67074576 Ry estimated scf accuracy < 19.74583823 Ry iteration # 46 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 5082.0 secs total energy = -9431.90737585 Ry Harris-Foulkes estimate = -9433.53825504 Ry estimated scf accuracy < 9.41982761 Ry iteration # 47 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 5216.3 secs total energy = -9434.28195443 Ry Harris-Foulkes estimate = -9434.87233302 Ry estimated scf accuracy < 20.47773374 Ry iteration # 48 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 5314.9 secs total energy = -9433.51706681 Ry Harris-Foulkes estimate = -9434.75678081 Ry estimated scf accuracy < 19.19751027 Ry iteration # 49 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 7.0 total cpu time spent up to now is 5422.8 secs total energy = -9432.83599393 Ry Harris-Foulkes estimate = -9435.24530755 Ry estimated scf accuracy < 29.48757541 Ry iteration # 50 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 5532.7 secs total energy = -9433.10838915 Ry Harris-Foulkes estimate = -9434.07637300 Ry estimated scf accuracy < 11.81519917 Ry iteration # 51 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 12.0 total cpu time spent up to now is 5645.0 secs total energy = -9433.38169362 Ry Harris-Foulkes estimate = -9433.45781643 Ry estimated scf accuracy < 5.24566681 Ry iteration # 52 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 14.0 total cpu time spent up to now is 5761.7 secs total energy = -9433.15480351 Ry Harris-Foulkes estimate = -9433.86601119 Ry estimated scf accuracy < 9.75980252 Ry iteration # 53 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5844.1 secs total energy = -9431.66971621 Ry Harris-Foulkes estimate = -9433.19572392 Ry estimated scf accuracy < 8.06453799 Ry iteration # 54 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 17.0 total cpu time spent up to now is 5995.8 secs total energy = -9430.26418745 Ry Harris-Foulkes estimate = -9435.45491930 Ry estimated scf accuracy < 41.71746758 Ry iteration # 55 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 6126.1 secs total energy = -9432.50696315 Ry Harris-Foulkes estimate = -9433.98016728 Ry estimated scf accuracy < 9.35516717 Ry iteration # 56 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 6240.5 secs total energy = -9432.04240584 Ry Harris-Foulkes estimate = -9434.85849168 Ry estimated scf accuracy < 25.66395464 Ry iteration # 57 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 6353.7 secs total energy = -9433.16558194 Ry Harris-Foulkes estimate = -9433.99883005 Ry estimated scf accuracy < 10.14616852 Ry iteration # 58 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 8.0 total cpu time spent up to now is 6452.4 secs total energy = -9433.23568173 Ry Harris-Foulkes estimate = -9433.31483549 Ry estimated scf accuracy < 3.68258147 Ry iteration # 59 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6532.2 secs total energy = -9433.26960519 Ry Harris-Foulkes estimate = -9433.24788128 Ry estimated scf accuracy < 3.46079073 Ry iteration # 60 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 6.0 total cpu time spent up to now is 6624.6 secs total energy = -9432.95071038 Ry Harris-Foulkes estimate = -9433.32534854 Ry estimated scf accuracy < 3.73371848 Ry iteration # 61 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 12.0 total cpu time spent up to now is 6738.2 secs total energy = -9432.98872395 Ry Harris-Foulkes estimate = -9433.68457511 Ry estimated scf accuracy < 15.70391569 Ry iteration # 62 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 10.0 total cpu time spent up to now is 6843.8 secs total energy = -9432.68640950 Ry Harris-Foulkes estimate = -9433.27017535 Ry estimated scf accuracy < 5.34693651 Ry iteration # 63 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 12.0 total cpu time spent up to now is 6964.2 secs total energy = -9431.81008068 Ry Harris-Foulkes estimate = -9435.12294178 Ry estimated scf accuracy < 30.38733261 Ry iteration # 64 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 6.0 total cpu time spent up to now is 7080.3 secs total energy = -9432.70474700 Ry Harris-Foulkes estimate = -9433.56642039 Ry estimated scf accuracy < 12.13298884 Ry iteration # 65 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 9.0 total cpu time spent up to now is 7186.7 secs total energy = -9432.69718485 Ry Harris-Foulkes estimate = -9433.65116955 Ry estimated scf accuracy < 12.10498982 Ry iteration # 66 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 7.0 total cpu time spent up to now is 7296.7 secs total energy = -9432.26812099 Ry Harris-Foulkes estimate = -9434.19709740 Ry estimated scf accuracy < 26.77601529 Ry iteration # 67 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 6.0 total cpu time spent up to now is 7402.2 secs total energy = -9433.07557548 Ry Harris-Foulkes estimate = -9433.16181862 Ry estimated scf accuracy < 2.88783914 Ry iteration # 68 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7482.0 secs total energy = -9433.03470832 Ry Harris-Foulkes estimate = -9433.08113394 Ry estimated scf accuracy < 2.54579371 Ry iteration # 69 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 10.0 total cpu time spent up to now is 7586.0 secs total energy = -9433.13076640 Ry Harris-Foulkes estimate = -9433.13902917 Ry estimated scf accuracy < 3.04747203 Ry iteration # 70 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 11.0 total cpu time spent up to now is 7694.3 secs total energy = -9433.19361733 Ry Harris-Foulkes estimate = -9433.30501319 Ry estimated scf accuracy < 3.71178912 Ry iteration # 71 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 16.0 total cpu time spent up to now is 7812.4 secs total energy = -9433.18510412 Ry Harris-Foulkes estimate = -9433.26187970 Ry estimated scf accuracy < 2.72969192 Ry iteration # 72 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.49E-04, avg # of iterations = 20.0 total cpu time spent up to now is 7940.2 secs total energy = -9433.14166204 Ry Harris-Foulkes estimate = -9433.29770540 Ry estimated scf accuracy < 2.93057553 Ry iteration # 73 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 6.0 total cpu time spent up to now is 8031.9 secs total energy = -9433.07286883 Ry Harris-Foulkes estimate = -9433.15833572 Ry estimated scf accuracy < 2.50005113 Ry iteration # 74 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 14.0 total cpu time spent up to now is 8149.1 secs total energy = -9433.09045221 Ry Harris-Foulkes estimate = -9433.27954887 Ry estimated scf accuracy < 6.97305816 Ry iteration # 75 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 8248.8 secs total energy = -9432.97162793 Ry Harris-Foulkes estimate = -9433.14741808 Ry estimated scf accuracy < 5.73421218 Ry iteration # 76 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 8361.0 secs total energy = -9432.77965709 Ry Harris-Foulkes estimate = -9433.52330387 Ry estimated scf accuracy < 13.62670158 Ry iteration # 77 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 8469.4 secs total energy = -9432.61968068 Ry Harris-Foulkes estimate = -9433.15997953 Ry estimated scf accuracy < 5.01489512 Ry iteration # 78 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 8601.4 secs total energy = -9432.30776099 Ry Harris-Foulkes estimate = -9435.96543512 Ry estimated scf accuracy < 39.37232897 Ry iteration # 79 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 8717.5 secs total energy = -9432.94723760 Ry Harris-Foulkes estimate = -9433.34400626 Ry estimated scf accuracy < 6.69296543 Ry iteration # 80 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 8823.4 secs total energy = -9432.99089646 Ry Harris-Foulkes estimate = -9433.26392636 Ry estimated scf accuracy < 6.11857545 Ry iteration # 81 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 8934.4 secs total energy = -9432.98340830 Ry Harris-Foulkes estimate = -9433.45180050 Ry estimated scf accuracy < 6.58874316 Ry iteration # 82 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 9035.5 secs total energy = -9432.86292031 Ry Harris-Foulkes estimate = -9433.17057811 Ry estimated scf accuracy < 2.91328719 Ry iteration # 83 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 9147.0 secs total energy = -9432.70560566 Ry Harris-Foulkes estimate = -9434.17949046 Ry estimated scf accuracy < 16.09662585 Ry iteration # 84 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 9254.8 secs total energy = -9432.84273911 Ry Harris-Foulkes estimate = -9433.34766186 Ry estimated scf accuracy < 8.87989812 Ry iteration # 85 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 12.0 total cpu time spent up to now is 9369.4 secs total energy = -9432.76360591 Ry Harris-Foulkes estimate = -9433.62167225 Ry estimated scf accuracy < 12.25508371 Ry iteration # 86 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 9479.4 secs total energy = -9432.70153808 Ry Harris-Foulkes estimate = -9433.45866343 Ry estimated scf accuracy < 13.14083336 Ry iteration # 87 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 9587.8 secs total energy = -9432.93424365 Ry Harris-Foulkes estimate = -9433.44871023 Ry estimated scf accuracy < 8.77964517 Ry iteration # 88 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 9690.8 secs total energy = -9433.04065200 Ry Harris-Foulkes estimate = -9433.14319858 Ry estimated scf accuracy < 2.89018628 Ry iteration # 89 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 12.0 total cpu time spent up to now is 9800.1 secs total energy = -9432.85170075 Ry Harris-Foulkes estimate = -9433.17879810 Ry estimated scf accuracy < 6.99991493 Ry iteration # 90 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 9906.0 secs total energy = -9432.88624350 Ry Harris-Foulkes estimate = -9433.43636227 Ry estimated scf accuracy < 8.92665001 Ry iteration # 91 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 10016.8 secs total energy = -9432.92008742 Ry Harris-Foulkes estimate = -9433.23473138 Ry estimated scf accuracy < 6.88309856 Ry iteration # 92 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 10123.6 secs total energy = -9432.92519632 Ry Harris-Foulkes estimate = -9433.40580385 Ry estimated scf accuracy < 6.26054955 Ry iteration # 93 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 10244.0 secs total energy = -9432.84466929 Ry Harris-Foulkes estimate = -9433.29693881 Ry estimated scf accuracy < 9.43478045 Ry iteration # 94 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 10353.5 secs total energy = -9432.84559429 Ry Harris-Foulkes estimate = -9433.65576212 Ry estimated scf accuracy < 12.18201996 Ry iteration # 95 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 10464.8 secs total energy = -9432.82117816 Ry Harris-Foulkes estimate = -9433.51262273 Ry estimated scf accuracy < 14.82854250 Ry iteration # 96 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 10564.9 secs total energy = -9432.76132055 Ry Harris-Foulkes estimate = -9433.36682158 Ry estimated scf accuracy < 10.27434502 Ry iteration # 97 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 10678.2 secs total energy = -9432.87442732 Ry Harris-Foulkes estimate = -9433.60641075 Ry estimated scf accuracy < 12.07203502 Ry iteration # 98 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 10780.8 secs total energy = -9432.96539616 Ry Harris-Foulkes estimate = -9433.32856859 Ry estimated scf accuracy < 6.71734849 Ry iteration # 99 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 10880.9 secs total energy = -9432.77533395 Ry Harris-Foulkes estimate = -9433.20587114 Ry estimated scf accuracy < 6.40289831 Ry iteration #100 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 10990.2 secs total energy = -9432.81889705 Ry Harris-Foulkes estimate = -9433.76999242 Ry estimated scf accuracy < 13.81907580 Ry iteration #101 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 11095.1 secs total energy = -9432.88230381 Ry Harris-Foulkes estimate = -9433.39257021 Ry estimated scf accuracy < 8.02272680 Ry iteration #102 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 11200.0 secs total energy = -9432.88327839 Ry Harris-Foulkes estimate = -9433.35098436 Ry estimated scf accuracy < 4.89244563 Ry iteration #103 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 11303.2 secs total energy = -9432.82569579 Ry Harris-Foulkes estimate = -9433.73430361 Ry estimated scf accuracy < 11.90625441 Ry iteration #104 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 11416.5 secs total energy = -9432.91837147 Ry Harris-Foulkes estimate = -9433.33689412 Ry estimated scf accuracy < 6.37716460 Ry iteration #105 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 11529.8 secs total energy = -9432.80836084 Ry Harris-Foulkes estimate = -9433.85081881 Ry estimated scf accuracy < 18.56164293 Ry iteration #106 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 11644.0 secs total energy = -9432.79987715 Ry Harris-Foulkes estimate = -9433.38464396 Ry estimated scf accuracy < 8.90944649 Ry iteration #107 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 11755.1 secs total energy = -9432.79356195 Ry Harris-Foulkes estimate = -9433.49185545 Ry estimated scf accuracy < 10.56762545 Ry iteration #108 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 11863.1 secs total energy = -9432.75120764 Ry Harris-Foulkes estimate = -9433.95006479 Ry estimated scf accuracy < 15.71820927 Ry iteration #109 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 11969.0 secs total energy = -9432.75725819 Ry Harris-Foulkes estimate = -9433.36684926 Ry estimated scf accuracy < 8.24615866 Ry iteration #110 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 12083.5 secs total energy = -9432.87876951 Ry Harris-Foulkes estimate = -9433.50369329 Ry estimated scf accuracy < 10.97525068 Ry iteration #111 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 12187.5 secs total energy = -9432.82871435 Ry Harris-Foulkes estimate = -9433.36264488 Ry estimated scf accuracy < 7.68931588 Ry iteration #112 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 12296.4 secs total energy = -9432.89810813 Ry Harris-Foulkes estimate = -9433.62308450 Ry estimated scf accuracy < 7.59307893 Ry iteration #113 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 17.0 total cpu time spent up to now is 12423.2 secs total energy = -9432.75203612 Ry Harris-Foulkes estimate = -9433.40724190 Ry estimated scf accuracy < 9.52645790 Ry iteration #114 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 12533.1 secs total energy = -9432.59401983 Ry Harris-Foulkes estimate = -9434.09811148 Ry estimated scf accuracy < 18.85483304 Ry iteration #115 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 12647.5 secs total energy = -9432.77625256 Ry Harris-Foulkes estimate = -9433.91837194 Ry estimated scf accuracy < 19.35342008 Ry iteration #116 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 12755.2 secs total energy = -9432.71081484 Ry Harris-Foulkes estimate = -9433.39342616 Ry estimated scf accuracy < 10.23669663 Ry iteration #117 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 12860.7 secs total energy = -9432.80526307 Ry Harris-Foulkes estimate = -9433.81075439 Ry estimated scf accuracy < 13.34013730 Ry iteration #118 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 12971.4 secs total energy = -9432.82068208 Ry Harris-Foulkes estimate = -9433.45547468 Ry estimated scf accuracy < 11.65432315 Ry iteration #119 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 13077.6 secs total energy = -9432.66657680 Ry Harris-Foulkes estimate = -9433.37434506 Ry estimated scf accuracy < 8.45818643 Ry iteration #120 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 13189.8 secs total energy = -9432.74472805 Ry Harris-Foulkes estimate = -9433.83983938 Ry estimated scf accuracy < 16.12334329 Ry iteration #121 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 13295.1 secs total energy = -9432.74806474 Ry Harris-Foulkes estimate = -9433.60887517 Ry estimated scf accuracy < 11.77505489 Ry iteration #122 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 13406.6 secs total energy = -9432.83921927 Ry Harris-Foulkes estimate = -9433.58305221 Ry estimated scf accuracy < 7.39023190 Ry iteration #123 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 13511.8 secs total energy = -9432.72970107 Ry Harris-Foulkes estimate = -9433.84783735 Ry estimated scf accuracy < 13.05872290 Ry iteration #124 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 13614.7 secs total energy = -9432.88719386 Ry Harris-Foulkes estimate = -9433.74049521 Ry estimated scf accuracy < 12.65637125 Ry iteration #125 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 13724.0 secs total energy = -9432.83082982 Ry Harris-Foulkes estimate = -9433.44521009 Ry estimated scf accuracy < 11.59138563 Ry iteration #126 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 13828.3 secs total energy = -9432.73652222 Ry Harris-Foulkes estimate = -9433.43412602 Ry estimated scf accuracy < 10.13651549 Ry iteration #127 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 13942.0 secs total energy = -9432.83401021 Ry Harris-Foulkes estimate = -9433.50144800 Ry estimated scf accuracy < 12.19158395 Ry iteration #128 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 14057.7 secs total energy = -9432.76415889 Ry Harris-Foulkes estimate = -9433.63560463 Ry estimated scf accuracy < 12.79747587 Ry iteration #129 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 14163.2 secs total energy = -9432.69861232 Ry Harris-Foulkes estimate = -9433.37389097 Ry estimated scf accuracy < 10.15622647 Ry iteration #130 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 14273.6 secs total energy = -9432.87286612 Ry Harris-Foulkes estimate = -9433.45375752 Ry estimated scf accuracy < 10.25963220 Ry iteration #131 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 14378.6 secs total energy = -9432.78902823 Ry Harris-Foulkes estimate = -9433.73598888 Ry estimated scf accuracy < 13.12840651 Ry iteration #132 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 14484.2 secs total energy = -9432.90368682 Ry Harris-Foulkes estimate = -9433.50871700 Ry estimated scf accuracy < 6.73156491 Ry iteration #133 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 14605.6 secs total energy = -9432.83794613 Ry Harris-Foulkes estimate = -9433.76420682 Ry estimated scf accuracy < 12.82836638 Ry iteration #134 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 14707.8 secs total energy = -9432.84300507 Ry Harris-Foulkes estimate = -9433.35359364 Ry estimated scf accuracy < 8.92573891 Ry iteration #135 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 14.0 total cpu time spent up to now is 14827.9 secs total energy = -9432.71169820 Ry Harris-Foulkes estimate = -9433.94567575 Ry estimated scf accuracy < 19.10933460 Ry iteration #136 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 14937.7 secs total energy = -9432.68740881 Ry Harris-Foulkes estimate = -9433.46982715 Ry estimated scf accuracy < 10.97186773 Ry iteration #137 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 15052.1 secs total energy = -9432.81636516 Ry Harris-Foulkes estimate = -9433.67556389 Ry estimated scf accuracy < 12.26594037 Ry iteration #138 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 15180.9 secs total energy = -9432.77525089 Ry Harris-Foulkes estimate = -9433.49627103 Ry estimated scf accuracy < 12.29111157 Ry iteration #139 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 15291.2 secs total energy = -9432.69627839 Ry Harris-Foulkes estimate = -9433.39045277 Ry estimated scf accuracy < 10.11011911 Ry iteration #140 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 15402.3 secs total energy = -9432.86712825 Ry Harris-Foulkes estimate = -9433.45398901 Ry estimated scf accuracy < 10.39174054 Ry iteration #141 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 15505.6 secs total energy = -9432.82727987 Ry Harris-Foulkes estimate = -9433.51910903 Ry estimated scf accuracy < 11.49370972 Ry iteration #142 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 15608.4 secs total energy = -9432.95679891 Ry Harris-Foulkes estimate = -9433.58457215 Ry estimated scf accuracy < 7.03621840 Ry iteration #143 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 15728.5 secs total energy = -9432.79003105 Ry Harris-Foulkes estimate = -9433.49136438 Ry estimated scf accuracy < 10.18734463 Ry iteration #144 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 15830.1 secs total energy = -9432.75450778 Ry Harris-Foulkes estimate = -9434.01802388 Ry estimated scf accuracy < 14.73878843 Ry iteration #145 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 15942.2 secs total energy = -9432.84192380 Ry Harris-Foulkes estimate = -9433.73658725 Ry estimated scf accuracy < 13.52047791 Ry iteration #146 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 16051.1 secs total energy = -9432.70576621 Ry Harris-Foulkes estimate = -9433.50432057 Ry estimated scf accuracy < 10.94210012 Ry iteration #147 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 16156.3 secs total energy = -9432.82477059 Ry Harris-Foulkes estimate = -9433.68289493 Ry estimated scf accuracy < 12.87981974 Ry iteration #148 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 16283.1 secs total energy = -9432.74806534 Ry Harris-Foulkes estimate = -9433.51555528 Ry estimated scf accuracy < 12.30389211 Ry iteration #149 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 16385.4 secs total energy = -9432.62959143 Ry Harris-Foulkes estimate = -9433.36741038 Ry estimated scf accuracy < 9.90331359 Ry iteration #150 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 16498.7 secs total energy = -9432.69850021 Ry Harris-Foulkes estimate = -9433.97519617 Ry estimated scf accuracy < 15.83424700 Ry iteration #151 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 16609.1 secs total energy = -9432.81470423 Ry Harris-Foulkes estimate = -9433.74625857 Ry estimated scf accuracy < 13.28469395 Ry iteration #152 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 16722.0 secs total energy = -9432.87761308 Ry Harris-Foulkes estimate = -9433.36276286 Ry estimated scf accuracy < 5.87422171 Ry iteration #153 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 12.0 total cpu time spent up to now is 16835.6 secs total energy = -9432.75758148 Ry Harris-Foulkes estimate = -9433.79269128 Ry estimated scf accuracy < 12.91000502 Ry iteration #154 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 16947.2 secs total energy = -9432.86683637 Ry Harris-Foulkes estimate = -9433.76569567 Ry estimated scf accuracy < 13.10614774 Ry iteration #155 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 17051.7 secs total energy = -9432.85250676 Ry Harris-Foulkes estimate = -9433.48336570 Ry estimated scf accuracy < 11.64938656 Ry iteration #156 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 17160.6 secs total energy = -9432.68093426 Ry Harris-Foulkes estimate = -9433.39098341 Ry estimated scf accuracy < 10.10558244 Ry iteration #157 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 17272.4 secs total energy = -9432.82474680 Ry Harris-Foulkes estimate = -9433.83284342 Ry estimated scf accuracy < 15.05156000 Ry iteration #158 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 10.0 total cpu time spent up to now is 17386.4 secs total energy = -9432.74886926 Ry Harris-Foulkes estimate = -9433.60633315 Ry estimated scf accuracy < 12.61402632 Ry iteration #159 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 17490.7 secs total energy = -9432.67244958 Ry Harris-Foulkes estimate = -9433.41772310 Ry estimated scf accuracy < 10.15044388 Ry iteration #160 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 17599.7 secs total energy = -9432.85712009 Ry Harris-Foulkes estimate = -9433.72056086 Ry estimated scf accuracy < 13.01975120 Ry iteration #161 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 17706.0 secs total energy = -9432.80314806 Ry Harris-Foulkes estimate = -9433.51221916 Ry estimated scf accuracy < 11.27817613 Ry iteration #162 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 17815.9 secs total energy = -9432.88293383 Ry Harris-Foulkes estimate = -9433.67225962 Ry estimated scf accuracy < 7.62772875 Ry iteration #163 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 16.0 total cpu time spent up to now is 17941.9 secs total energy = -9432.83063878 Ry Harris-Foulkes estimate = -9433.58312683 Ry estimated scf accuracy < 11.30070026 Ry iteration #164 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 18043.1 secs total energy = -9432.85052238 Ry Harris-Foulkes estimate = -9433.53547449 Ry estimated scf accuracy < 10.90360556 Ry iteration #165 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 14.0 total cpu time spent up to now is 18164.4 secs total energy = -9432.69770423 Ry Harris-Foulkes estimate = -9433.68195185 Ry estimated scf accuracy < 17.36127222 Ry iteration #166 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 18271.7 secs total energy = -9432.68485167 Ry Harris-Foulkes estimate = -9433.49461012 Ry estimated scf accuracy < 10.79351232 Ry iteration #167 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 18380.0 secs total energy = -9432.85825806 Ry Harris-Foulkes estimate = -9433.65176117 Ry estimated scf accuracy < 12.63174569 Ry iteration #168 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 12.0 total cpu time spent up to now is 18498.2 secs total energy = -9432.72272317 Ry Harris-Foulkes estimate = -9433.61658904 Ry estimated scf accuracy < 16.40789736 Ry iteration #169 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 18605.0 secs total energy = -9432.68346547 Ry Harris-Foulkes estimate = -9433.48011524 Ry estimated scf accuracy < 10.49063161 Ry iteration #170 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 18718.3 secs total energy = -9432.87797981 Ry Harris-Foulkes estimate = -9433.58871711 Ry estimated scf accuracy < 12.20787319 Ry iteration #171 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 18827.0 secs total energy = -9432.83528167 Ry Harris-Foulkes estimate = -9433.50156134 Ry estimated scf accuracy < 10.62561295 Ry iteration #172 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 18933.0 secs total energy = -9432.90089294 Ry Harris-Foulkes estimate = -9433.45971588 Ry estimated scf accuracy < 6.51977641 Ry iteration #173 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 19032.2 secs total energy = -9432.84290111 Ry Harris-Foulkes estimate = -9433.60247522 Ry estimated scf accuracy < 9.21182072 Ry iteration #174 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 19140.1 secs total energy = -9432.75413927 Ry Harris-Foulkes estimate = -9433.72429712 Ry estimated scf accuracy < 12.98067165 Ry iteration #175 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 13.0 total cpu time spent up to now is 19263.1 secs total energy = -9432.72377420 Ry Harris-Foulkes estimate = -9433.92866872 Ry estimated scf accuracy < 19.23692618 Ry iteration #176 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 19368.3 secs total energy = -9432.70402610 Ry Harris-Foulkes estimate = -9433.43770335 Ry estimated scf accuracy < 10.67697679 Ry iteration #177 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 19473.7 secs total energy = -9432.85718292 Ry Harris-Foulkes estimate = -9433.54240455 Ry estimated scf accuracy < 11.70447239 Ry iteration #178 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 12.0 total cpu time spent up to now is 19591.8 secs total energy = -9432.73816202 Ry Harris-Foulkes estimate = -9433.59871072 Ry estimated scf accuracy < 16.19271665 Ry iteration #179 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 19697.5 secs total energy = -9432.66991791 Ry Harris-Foulkes estimate = -9433.46292508 Ry estimated scf accuracy < 12.56745725 Ry iteration #180 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 19808.0 secs total energy = -9432.84143458 Ry Harris-Foulkes estimate = -9433.56968425 Ry estimated scf accuracy < 11.25206507 Ry iteration #181 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 19915.5 secs total energy = -9432.80334140 Ry Harris-Foulkes estimate = -9433.60331748 Ry estimated scf accuracy < 11.24657282 Ry iteration #182 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 20025.1 secs total energy = -9432.90827226 Ry Harris-Foulkes estimate = -9433.63771374 Ry estimated scf accuracy < 7.67135524 Ry iteration #183 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 20124.4 secs total energy = -9432.91045132 Ry Harris-Foulkes estimate = -9433.41691075 Ry estimated scf accuracy < 7.22303183 Ry iteration #184 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 20225.1 secs total energy = -9432.89614398 Ry Harris-Foulkes estimate = -9433.54333993 Ry estimated scf accuracy < 8.74345048 Ry iteration #185 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 18.0 total cpu time spent up to now is 20354.4 secs total energy = -9432.78773521 Ry Harris-Foulkes estimate = -9433.72245529 Ry estimated scf accuracy < 17.36293079 Ry iteration #186 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 20457.9 secs total energy = -9432.68032173 Ry Harris-Foulkes estimate = -9433.44475709 Ry estimated scf accuracy < 10.70550084 Ry iteration #187 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 20563.5 secs total energy = -9432.79585161 Ry Harris-Foulkes estimate = -9433.65412302 Ry estimated scf accuracy < 12.82500109 Ry iteration #188 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 11.0 total cpu time spent up to now is 20680.3 secs total energy = -9432.71655640 Ry Harris-Foulkes estimate = -9433.60544338 Ry estimated scf accuracy < 16.81535942 Ry iteration #189 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 20787.2 secs total energy = -9432.63344040 Ry Harris-Foulkes estimate = -9433.53073290 Ry estimated scf accuracy < 14.50905003 Ry iteration #190 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 20892.1 secs total energy = -9432.82280947 Ry Harris-Foulkes estimate = -9433.67087945 Ry estimated scf accuracy < 12.08445714 Ry iteration #191 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 21000.6 secs total energy = -9432.86920768 Ry Harris-Foulkes estimate = -9433.56875962 Ry estimated scf accuracy < 11.62392980 Ry iteration #192 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 21104.0 secs total energy = -9432.88918012 Ry Harris-Foulkes estimate = -9433.43682557 Ry estimated scf accuracy < 6.51956291 Ry iteration #193 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 21231.7 secs total energy = -9432.79063634 Ry Harris-Foulkes estimate = -9433.75781605 Ry estimated scf accuracy < 12.46033965 Ry iteration #194 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 6.0 total cpu time spent up to now is 21335.0 secs total energy = -9432.89611988 Ry Harris-Foulkes estimate = -9433.43407151 Ry estimated scf accuracy < 7.55050649 Ry iteration #195 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 15.0 total cpu time spent up to now is 21455.9 secs total energy = -9432.77804591 Ry Harris-Foulkes estimate = -9433.79670364 Ry estimated scf accuracy < 17.78587828 Ry iteration #196 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 21558.9 secs total energy = -9432.66777778 Ry Harris-Foulkes estimate = -9433.47228363 Ry estimated scf accuracy < 11.08507900 Ry iteration #197 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 21667.5 secs total energy = -9432.79907449 Ry Harris-Foulkes estimate = -9433.72514303 Ry estimated scf accuracy < 13.49645025 Ry iteration #198 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 14.0 total cpu time spent up to now is 21795.0 secs total energy = -9432.74490243 Ry Harris-Foulkes estimate = -9433.57065115 Ry estimated scf accuracy < 15.99357395 Ry iteration #199 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 8.0 total cpu time spent up to now is 21901.1 secs total energy = -9432.64723093 Ry Harris-Foulkes estimate = -9433.57241481 Ry estimated scf accuracy < 15.09237865 Ry iteration #200 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 22008.4 secs total energy = -9432.84982904 Ry Harris-Foulkes estimate = -9433.54696057 Ry estimated scf accuracy < 11.45978715 Ry iteration #201 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 22118.5 secs total energy = -9432.81282956 Ry Harris-Foulkes estimate = -9433.51236121 Ry estimated scf accuracy < 11.43600031 Ry iteration #202 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 7.0 total cpu time spent up to now is 22225.5 secs total energy = -9432.89885316 Ry Harris-Foulkes estimate = -9433.56558318 Ry estimated scf accuracy < 7.23449767 Ry iteration #203 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 9.0 total cpu time spent up to now is 22331.8 secs total energy = -9432.78648204 Ry Harris-Foulkes estimate = -9433.62856673 Ry estimated scf accuracy < 11.59482761 Ry iteration #204 ecut= 65.00 Ry beta= 0.40 Davidson diagonalization with overlap