Lmod is automatically replacing "gcc/9.3.0" with "intel/2020.2". Lmod is automatically replacing "openmpi/3.1.6" with "intel-mpi/2020.2". Due to MODULEPATH changes, the following have been reloaded: 1) git/2.28.0 Currently Loaded Modules: 1) slurm/19.05.7 4) intel/2020.2 7) fftw/3.3.8 2) helpers/0.1 5) intel-mpi/2020.2 8) quantum-espresso/6.6 3) standard/2020.10 6) git/2.28.0 /data/apps/linux-centos8-cascadelake/intel-20.0.2/quantum-espresso-6.6-s6tad27dxtnssl6mjregihithazx2emu/bin/pw.x Program PWSCF v.6.6 starts on 1Jun2021 at 12:40:26 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 48 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 48 Fft bands division: nmany = 1 Waiting for input... Reading input from standard input 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= 3 Message from routine iosys: wrong startingwfc: use default (atomic+random) Message from routine iosys: london is obsolete, use "vdw_corr='grimme-d2'" instead Message from routine cell_base_init: DEPRECATED: use true lattice parameter, not A to a.u. conversion factor file Co.pz-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 C 2.744 60.710 Co 2.952 374.666 Fe 2.952 374.666 O 2.536 24.284 H 1.892 4.857 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 1812 1035 258 612352 264513 33058 Max 1814 1038 260 612370 264528 33080 Sum 87061 49741 12447 29393459 12696951 1587225 bravais-lattice index = 0 lattice parameter (alat) = 1.8900 a.u. unit-cell volume = 265831.2169 (a.u.)^3 number of atoms/cell = 242 number of atomic types = 5 number of electrons = 1386.00 number of Kohn-Sham states= 832 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 350.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= LDA ( 1 1 0 0 0 0 0) nstep = 50 celldm(1)= 1.890000 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) = ( 35.000000 0.000000 0.000000 ) a(2) = ( 0.000000 25.000000 0.000000 ) a(3) = ( 0.000000 0.000000 45.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.028571 0.000000 0.000000 ) b(2) = ( 0.000000 0.040000 0.000000 ) b(3) = ( 0.000000 0.000000 0.022222 ) PseudoPot. # 1 for C read from file: ./C.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: a3cecbabebb5b3a1aff122f23eb09bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 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 Co read from file: ./Co.pz-spn-rrkjus_psl.0.3.1.UPF MD5 check sum: 6e6b56c125b6113631ec6c843540c02a Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1193 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. # 3 for Fe read from file: ./Fe.pz-spn-rrkjus_psl.0.2.1.UPF MD5 check sum: 3cbc4c6ff80f64c0ae98e6ac432cb3b7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1191 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 O read from file: ./O.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: 6e384d5705d3ad042f52b90450e69d34 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 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. # 5 for H read from file: ./H.pz-rrkjus_psl.0.1.UPF MD5 check sum: 1467ebfaa2880178e80d097b970df8c7 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.00700 C ( 1.00) Co 17.00 58.93000 Co( 1.00) Fe 16.00 55.84000 Fe( 1.00) O 6.00 15.99900 O ( 1.00) H 1.00 1.00700 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 8.3942882 9.2809998 19.9453954 ) 2 C tau( 2) = ( 7.9101585 10.0206405 21.0955797 ) 3 C tau( 3) = ( 8.4655183 8.9978820 17.4867012 ) 4 C tau( 4) = ( 8.1103805 9.8066833 18.6365151 ) 5 C tau( 5) = ( 6.5664218 10.4821241 20.9293522 ) 6 C tau( 6) = ( 8.4882300 8.7035012 15.0295119 ) 7 C tau( 7) = ( 8.2708817 9.5616711 16.1778627 ) 8 C tau( 8) = ( 6.8601865 10.4827900 18.4703129 ) 9 C tau( 9) = ( 5.9880673 10.3363678 19.6195835 ) 10 C tau( 10) = ( 8.3895908 9.2913983 13.7208869 ) 11 C tau( 11) = ( 7.1489699 10.4331490 16.0121693 ) 12 C tau( 12) = ( 6.2651758 10.4328656 17.1615419 ) 13 C tau( 13) = ( 5.0245659 9.2919679 19.4538510 ) 14 C tau( 14) = ( 4.9528546 8.4096278 20.6037230 ) 15 C tau( 15) = ( 8.4623377 9.0054837 11.2641209 ) 16 C tau( 16) = ( 7.4264920 10.3362278 13.5548867 ) 17 C tau( 17) = ( 6.5543008 10.4822912 14.7039512 ) 18 C tau( 18) = ( 5.1435624 9.5609037 16.9956368 ) 19 C tau( 19) = ( 4.9257791 8.7034703 18.1449130 ) 20 C tau( 20) = ( 5.7303219 7.2202755 20.4371096 ) 21 C tau( 21) = ( 8.4885482 8.7109846 8.8066754 ) 22 C tau( 22) = ( 7.6851857 10.1952512 11.0977261 ) 23 C tau( 23) = ( 6.8481525 10.4829335 12.2462146 ) 24 C tau( 24) = ( 5.3043828 9.8060762 14.5383430 ) 25 C tau( 25) = ( 4.9492931 8.9965886 15.6869904 ) 26 C tau( 26) = ( 5.4969112 7.4020333 17.9791538 ) 27 C tau( 27) = ( 6.2760737 6.9814238 19.1276034 ) 28 C tau( 28) = ( 7.9174307 10.0121921 8.6408429 ) 29 C tau( 29) = ( 7.1389726 10.4338410 9.7888046 ) 30 C tau( 30) = ( 5.5038156 10.0215770 12.0806911 ) 31 C tau( 31) = ( 5.0201278 9.2808711 13.2299323 ) 32 C tau( 32) = ( 5.2983796 7.6194084 15.5214695 ) 33 C tau( 33) = ( 5.9969160 7.0768627 16.6704520 ) 34 C tau( 34) = ( 7.6776770 7.2149809 18.9611434 ) 35 C tau( 35) = ( 8.2765007 7.8647258 20.1115018 ) 36 C tau( 36) = ( 8.1161969 9.7940970 6.1835543 ) 37 C tau( 37) = ( 7.4176399 10.3373351 7.3323386 ) 38 C tau( 38) = ( 5.7374924 10.1999064 9.6227724 ) 39 C tau( 39) = ( 5.1377719 9.5502060 10.7722382 ) 40 C tau( 40) = ( 5.1378733 7.8644036 13.0640588 ) 41 C tau( 41) = ( 5.7373220 7.2142321 14.2132887 ) 42 C tau( 42) = ( 7.4173456 7.0774181 16.5042876 ) 43 C tau( 43) = ( 8.1162982 7.6205598 17.6525543 ) 44 C tau( 44) = ( 8.2762437 9.5496778 3.7247423 ) 45 C tau( 45) = ( 7.6775542 10.1996460 4.8749588 ) 46 C tau( 46) = ( 5.9971208 10.3377966 7.1661658 ) 47 C tau( 47) = ( 5.2985835 9.7946874 8.3146327 ) 48 C tau( 48) = ( 5.0199331 8.1337440 10.6067930 ) 49 C tau( 49) = ( 5.5039907 7.3931035 11.7557114 ) 50 C tau( 50) = ( 7.1388574 6.9805705 14.0476907 ) 51 C tau( 51) = ( 7.9170968 7.4023840 15.1958220 ) 52 C tau( 52) = ( 6.2759784 10.4335955 4.7089422 ) 53 C tau( 53) = ( 5.4970598 10.0125831 5.8575566 ) 54 C tau( 54) = ( 4.9491565 8.4175861 8.1491703 ) 55 C tau( 55) = ( 5.3040436 7.6083435 9.2983612 ) 56 C tau( 56) = ( 6.8482372 6.9316836 11.5897875 ) 57 C tau( 57) = ( 7.6851420 7.2189102 12.7386977 ) 58 C tau( 58) = ( 5.7303566 10.1947007 3.3993144 ) 59 C tau( 59) = ( 4.9260952 8.7110977 5.6913081 ) 60 C tau( 60) = ( 5.1435566 7.8534463 6.8404189 ) 61 C tau( 61) = ( 6.5541307 6.9325164 9.1324876 ) 62 C tau( 62) = ( 7.4265169 7.0786742 10.2810941 ) 63 C tau( 63) = ( 8.4622386 8.4087978 12.5726862 ) 64 C tau( 64) = ( 4.9528935 9.0053708 3.2329084 ) 65 C tau( 65) = ( 5.0248987 8.1229133 4.3823719 ) 66 C tau( 66) = ( 6.2652233 6.9816007 6.6749589 ) 67 C tau( 67) = ( 7.1489273 6.9816375 7.8243448 ) 68 C tau( 68) = ( 8.3898860 8.1232067 10.1154188 ) 69 C tau( 69) = ( 5.9883157 7.0786105 4.2164402 ) 70 C tau( 70) = ( 6.8601086 6.9316490 5.3661227 ) 71 C tau( 71) = ( 8.2707862 7.8530655 7.6581942 ) 72 C tau( 72) = ( 6.5665659 6.9326745 2.9066741 ) 73 C tau( 73) = ( 8.1103438 7.6076758 5.2000598 ) 74 C tau( 74) = ( 8.4653953 8.4168006 6.3493661 ) 75 C tau( 75) = ( 7.9104068 7.3938416 2.7407305 ) 76 C tau( 76) = ( 8.3942243 8.1335203 3.8912450 ) 77 C tau( 77) = ( 8.3942881 9.2809997 38.6254916 ) 78 C tau( 78) = ( 7.9101533 10.0206276 39.7756775 ) 79 C tau( 79) = ( 8.4655297 8.9978849 36.1668231 ) 80 C tau( 80) = ( 8.1103850 9.8066804 37.3166244 ) 81 C tau( 81) = ( 6.5664219 10.4821099 39.6094429 ) 82 C tau( 82) = ( 8.4882477 8.7035008 33.7096918 ) 83 C tau( 83) = ( 8.2708948 9.5616763 34.8580122 ) 84 C tau( 84) = ( 6.8601878 10.4827879 37.1504237 ) 85 C tau( 85) = ( 5.9880722 10.3363576 38.2996825 ) 86 C tau( 86) = ( 8.3896098 9.2914041 32.4011026 ) 87 C tau( 87) = ( 7.1489734 10.4331570 34.6923236 ) 88 C tau( 88) = ( 6.2651780 10.4328659 35.8416750 ) 89 C tau( 89) = ( 5.0245703 9.2919585 38.1339469 ) 90 C tau( 90) = ( 4.9528671 8.4096265 39.2838187 ) 91 C tau( 91) = ( 8.4623610 9.0054898 29.9444110 ) 92 C tau( 92) = ( 7.4265017 10.3362431 32.2351067 ) 93 C tau( 93) = ( 6.5543006 10.4823047 33.3841385 ) 94 C tau( 94) = ( 5.1435586 9.5609007 35.6757697 ) 95 C tau( 95) = ( 4.9257818 8.7034644 36.8250255 ) 96 C tau( 96) = ( 5.7303350 7.2202781 39.1172053 ) 97 C tau( 97) = ( 8.4885725 8.7109853 27.4870373 ) 98 C tau( 98) = ( 7.6852000 10.1952702 29.7780221 ) 99 C tau( 99) = ( 6.8481539 10.4829564 30.9264739 ) 100 C tau( 100) = ( 5.3043731 9.8060821 33.2185370 ) 101 C tau( 101) = ( 4.9492861 8.9965851 34.3671532 ) 102 C tau( 102) = ( 5.4969153 7.4020228 36.6592697 ) 103 C tau( 103) = ( 6.2760799 6.9814258 37.8077094 ) 104 C tau( 104) = ( 7.9174490 10.0122065 27.3212113 ) 105 C tau( 105) = ( 7.1389771 10.4338655 28.4691372 ) 106 C tau( 106) = ( 5.5038024 10.0215950 30.7609585 ) 107 C tau( 107) = ( 5.0201115 9.2808747 31.9101632 ) 108 C tau( 108) = ( 5.2983747 7.6193943 34.2016341 ) 109 C tau( 109) = ( 5.9969184 7.0768520 35.3505922 ) 110 C tau( 110) = ( 7.6776851 7.2149818 37.6412465 ) 111 C tau( 111) = ( 8.2765010 7.8647269 38.7915966 ) 112 C tau( 112) = ( 8.1162166 9.7941070 24.8639809 ) 113 C tau( 113) = ( 7.4176482 10.3373564 26.0127362 ) 114 C tau( 114) = ( 5.7374814 10.1999299 28.3031134 ) 115 C tau( 115) = ( 5.1377489 9.5502179 29.4525437 ) 116 C tau( 116) = ( 5.1378569 7.8643931 31.7442947 ) 117 C tau( 117) = ( 5.7373178 7.2142146 32.8934878 ) 118 C tau( 118) = ( 7.4173557 7.0774093 35.1844325 ) 119 C tau( 119) = ( 8.1163060 7.6205574 36.3326773 ) 120 C tau( 120) = ( 8.2762554 9.5496841 22.4051973 ) 121 C tau( 121) = ( 7.6775648 10.1996657 23.5554026 ) 122 C tau( 122) = ( 5.9971164 10.3378166 25.8465696 ) 123 C tau( 123) = ( 5.2985638 9.7947021 26.9950070 ) 124 C tau( 124) = ( 5.0199115 8.1337400 29.2871049 ) 125 C tau( 125) = ( 5.5039770 7.3930862 30.4359862 ) 126 C tau( 126) = ( 7.1388660 6.9805510 32.7278968 ) 127 C tau( 127) = ( 7.9171099 7.4023737 33.8759968 ) 128 C tau( 128) = ( 6.2759786 10.4336137 23.3893923 ) 129 C tau( 129) = ( 5.4970448 10.0125968 24.5379824 ) 130 C tau( 130) = ( 4.9491316 8.4175875 26.8295534 ) 131 C tau( 131) = ( 5.3040255 7.6083282 27.9787087 ) 132 C tau( 132) = ( 6.8482373 6.9316602 30.2700686 ) 133 C tau( 133) = ( 7.6851564 7.2188924 31.4189403 ) 134 C tau( 134) = ( 5.7303463 10.1947154 22.0797736 ) 135 C tau( 135) = ( 4.9260740 8.7111019 24.3717423 ) 136 C tau( 136) = ( 5.1435356 7.8534352 25.5208294 ) 137 C tau( 137) = ( 6.5541258 6.9324948 27.8128404 ) 138 C tau( 138) = ( 7.4265271 7.0786530 28.9614124 ) 139 C tau( 139) = ( 8.4622609 8.4087930 31.2529368 ) 140 C tau( 140) = ( 4.9528800 9.0053793 21.9133684 ) 141 C tau( 141) = ( 5.0248765 8.1229079 23.0628191 ) 142 C tau( 142) = ( 6.2652121 6.9815822 25.3553746 ) 143 C tau( 143) = ( 7.1489340 6.9816154 26.5047288 ) 144 C tau( 144) = ( 8.3899072 8.1231969 28.7957461 ) 145 C tau( 145) = ( 5.9883006 7.0785993 22.8968952 ) 146 C tau( 146) = ( 6.8601088 6.9316311 24.0465581 ) 147 C tau( 147) = ( 8.2708037 7.8530519 26.3385868 ) 148 C tau( 148) = ( 6.5665572 6.9326611 21.5871331 ) 149 C tau( 149) = ( 8.1103516 7.6076643 23.8804985 ) 150 C tau( 150) = ( 8.4654171 8.4167983 25.0297829 ) 151 C tau( 151) = ( 7.9104028 7.3938338 21.4211938 ) 152 C tau( 152) = ( 8.3942356 8.1335188 22.5716945 ) 153 Fe tau( 153) = ( 15.6812345 10.8338805 3.6704115 ) 154 Fe tau( 154) = ( 15.6812345 4.4114115 10.0928805 ) 155 Fe tau( 155) = ( 13.5404115 10.8338805 5.8112345 ) 156 Fe tau( 156) = ( 13.5404115 4.4114115 7.9520575 ) 157 Fe tau( 157) = ( 15.6812345 6.5522345 7.9520575 ) 158 Fe tau( 158) = ( 15.6812345 8.6930575 5.8112345 ) 159 Fe tau( 159) = ( 13.5404115 6.5522345 10.0928805 ) 160 Fe tau( 160) = ( 13.5404115 8.6930575 3.6704115 ) 161 Fe tau( 161) = ( 19.9628805 10.8338805 7.9520575 ) 162 Fe tau( 162) = ( 19.9628805 4.4114115 5.8112345 ) 163 Fe tau( 163) = ( 17.8220575 10.8338805 10.0928805 ) 164 Fe tau( 164) = ( 17.8220575 4.4114115 3.6704115 ) 165 Fe tau( 165) = ( 19.9628805 6.5522345 3.6704115 ) 166 Fe tau( 166) = ( 19.9628805 8.6930575 10.0928805 ) 167 Fe tau( 167) = ( 17.8220575 6.5522345 5.8112345 ) 168 Fe tau( 168) = ( 17.8220575 8.6930575 7.9520575 ) 169 Co tau( 169) = ( 14.6108230 9.7634690 9.0224690 ) 170 Co tau( 170) = ( 12.4700000 3.3410000 2.5999957 ) 171 Co tau( 171) = ( 14.6108230 5.4818230 4.7408230 ) 172 Co tau( 172) = ( 12.4700000 7.6226460 6.8816460 ) 173 Co tau( 173) = ( 18.8924690 9.7634690 4.7408230 ) 174 Co tau( 174) = ( 16.7516460 3.3410000 6.8816460 ) 175 Co tau( 175) = ( 18.8924690 5.4818230 9.0224690 ) 176 Co tau( 176) = ( 16.7516460 7.6226460 2.6000000 ) 177 Co tau( 177) = ( 21.0332920 3.3410000 2.6000000 ) 178 Co tau( 178) = ( 12.4700000 11.9042920 2.6000000 ) 179 Co tau( 179) = ( 21.0332920 11.9042920 2.6000000 ) 180 Co tau( 180) = ( 21.0332920 3.3410000 11.1632920 ) 181 Co tau( 181) = ( 12.4700000 11.9042920 11.1632920 ) 182 Co tau( 182) = ( 21.0332920 11.9042920 11.1632920 ) 183 Co tau( 183) = ( 12.4700000 3.3410000 11.1632920 ) 184 Co tau( 184) = ( 16.7516460 11.9042920 6.8816460 ) 185 Co tau( 185) = ( 16.7516460 7.6226460 11.1632920 ) 186 Co tau( 186) = ( 21.0332920 7.6226460 6.8816460 ) 187 O tau( 187) = ( 13.6308398 4.5018399 10.0024521 ) 188 O tau( 188) = ( 13.6308398 6.4618062 8.0424859 ) 189 O tau( 189) = ( 15.5908061 4.5018399 8.0424859 ) 190 O tau( 190) = ( 15.5908061 6.4618062 10.0024521 ) 191 O tau( 191) = ( 13.4499832 4.3209831 5.9016629 ) 192 O tau( 192) = ( 13.4499832 10.9243089 7.8616292 ) 193 O tau( 193) = ( 15.7716629 4.3209831 3.5799831 ) 194 O tau( 194) = ( 15.7716629 10.9243089 10.1833088 ) 195 O tau( 195) = ( 13.6308398 8.7834859 5.7208061 ) 196 O tau( 196) = ( 13.6308398 10.7434522 3.7608399 ) 197 O tau( 197) = ( 15.5908061 8.7834859 3.7608399 ) 198 O tau( 198) = ( 15.5908061 10.7434522 5.7208061 ) 199 O tau( 199) = ( 13.4499832 8.6026292 10.1833088 ) 200 O tau( 200) = ( 13.4499832 6.6426629 3.5799831 ) 201 O tau( 201) = ( 15.7716629 8.6026292 7.8616292 ) 202 O tau( 202) = ( 15.7716629 6.6426629 5.9016629 ) 203 O tau( 203) = ( 17.9124859 4.5018399 5.7208061 ) 204 O tau( 204) = ( 17.9124859 6.4618062 3.7608399 ) 205 O tau( 205) = ( 19.8724521 4.5018399 3.7608399 ) 206 O tau( 206) = ( 19.8724521 6.4618062 5.7208061 ) 207 O tau( 207) = ( 17.7316292 4.3209831 10.1833088 ) 208 O tau( 208) = ( 17.7316292 10.9243089 3.5799831 ) 209 O tau( 209) = ( 20.0533089 4.3209831 7.8616292 ) 210 O tau( 210) = ( 20.0533089 10.9243089 5.9016629 ) 211 O tau( 211) = ( 17.9124859 8.7834859 10.0024521 ) 212 O tau( 212) = ( 17.9124859 10.7434522 8.0424859 ) 213 O tau( 213) = ( 19.8724521 8.7834859 8.0424859 ) 214 O tau( 214) = ( 19.8724521 10.7434522 10.0024521 ) 215 O tau( 215) = ( 17.7316292 8.6026292 5.9016629 ) 216 O tau( 216) = ( 17.7316292 6.6426629 7.8616292 ) 217 O tau( 217) = ( 20.0533089 8.6026292 3.5799831 ) 218 O tau( 218) = ( 20.0533089 6.6426629 10.1833088 ) 219 H tau( 219) = ( 10.9699920 3.3410000 2.5999957 ) 220 H tau( 220) = ( 22.5332930 3.3410000 2.6000000 ) 221 H tau( 221) = ( 10.9700000 11.9042920 2.6000000 ) 222 H tau( 222) = ( 22.5332930 11.9042920 2.6000000 ) 223 H tau( 223) = ( 22.5332930 3.3410000 11.1632920 ) 224 H tau( 224) = ( 10.9700000 11.9042920 11.1632920 ) 225 H tau( 225) = ( 22.5332930 11.9042920 11.1632920 ) 226 H tau( 226) = ( 10.9700000 3.3410000 11.1632920 ) 227 H tau( 227) = ( 10.9700000 7.6226460 6.8816460 ) 228 H tau( 228) = ( 16.7516460 1.8410000 6.8816460 ) 229 H tau( 229) = ( 16.7516460 7.6226460 1.1000000 ) 230 H tau( 230) = ( 16.7516460 13.4042920 6.8816460 ) 231 H tau( 231) = ( 16.7516460 7.6226460 12.6632920 ) 232 H tau( 232) = ( 22.5332930 7.6226460 6.8816460 ) 233 H tau( 233) = ( 8.1618943 9.9422230 2.7119928 ) 234 H tau( 234) = ( 8.3726337 7.4559488 1.7529570 ) 235 H tau( 235) = ( 5.9709816 10.8235865 2.5386112 ) 236 H tau( 236) = ( 4.6250258 8.6810141 2.2437991 ) 237 H tau( 237) = ( 5.9890427 6.5878252 2.0456357 ) 238 H tau( 238) = ( 8.1583741 7.4676359 39.8021092 ) 239 H tau( 239) = ( 8.3707331 9.9601117 40.7643717 ) 240 H tau( 240) = ( 5.9887267 10.8276076 40.4701958 ) 241 H tau( 241) = ( 4.6213171 8.7326874 40.2721430 ) 242 H tau( 242) = ( 5.9747744 6.5935915 39.9784060 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 14696730 G-vectors FFT dimensions: ( 400, 288, 512) Smooth grid: 6348476 G-vectors FFT dimensions: ( 300, 216, 384) Estimated max dynamical RAM per process > 3.90 GB Estimated total dynamical RAM > 187.43 GB Check: negative core charge= -0.000006 Initial potential from superposition of free atoms starting charge 1385.98475, renormalised to 1386.00000 negative rho (up, down): 1.291E-01 0.000E+00 Starting wfcs are 1148 randomized atomic wfcs total cpu time spent up to now is 82.8 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 6.551E-01 0.000E+00 total cpu time spent up to now is 250.2 secs total energy = -12169.11039405 Ry estimated scf accuracy < 72.73427124 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 2.321E+00 0.000E+00 total cpu time spent up to now is 654.1 secs total energy = -12094.30857563 Ry estimated scf accuracy < 2696.99625999 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 2.499E+00 0.000E+00 total cpu time spent up to now is 1168.4 secs total energy = -12024.19598921 Ry estimated scf accuracy < 11399.22135011 Ry iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 2.758E+00 0.000E+00 total cpu time spent up to now is 1706.1 secs total energy = -12195.62923112 Ry estimated scf accuracy < 628.28299817 Ry iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 11.0 negative rho (up, down): 1.688E+00 0.000E+00 total cpu time spent up to now is 1924.1 secs total energy = -12205.40754334 Ry estimated scf accuracy < 370.98381481 Ry iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.0 negative rho (up, down): 1.687E+00 0.000E+00 total cpu time spent up to now is 2056.8 secs total energy = -12205.69925034 Ry estimated scf accuracy < 632.12820288 Ry iteration # 7 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.0 negative rho (up, down): 1.885E+00 0.000E+00 total cpu time spent up to now is 2188.0 secs total energy = -12205.70016813 Ry estimated scf accuracy < 658.56598145 Ry iteration # 8 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.413E+00 0.000E+00 total cpu time spent up to now is 2316.1 secs total energy = -12209.36446014 Ry estimated scf accuracy < 307.28629373 Ry iteration # 9 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.512E+00 0.000E+00 total cpu time spent up to now is 2443.9 secs total energy = -12208.09354072 Ry estimated scf accuracy < 563.39232064 Ry iteration # 10 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.498E+00 0.000E+00 total cpu time spent up to now is 2571.6 secs total energy = -12210.88911484 Ry estimated scf accuracy < 530.10041742 Ry iteration # 11 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 8.0 negative rho (up, down): 1.591E+00 0.000E+00 total cpu time spent up to now is 2707.4 secs total energy = -12208.20153431 Ry estimated scf accuracy < 489.37096463 Ry iteration # 12 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.566E+00 0.000E+00 total cpu time spent up to now is 2836.0 secs total energy = -12211.76900741 Ry estimated scf accuracy < 340.69046937 Ry iteration # 13 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 2.0 negative rho (up, down): 1.273E+00 0.000E+00 total cpu time spent up to now is 2964.0 secs total energy = -12203.30372118 Ry estimated scf accuracy < 530.95574154 Ry iteration # 14 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 15.0 negative rho (up, down): 1.694E+00 0.000E+00 total cpu time spent up to now is 3152.9 secs total energy = -12167.05468808 Ry estimated scf accuracy < 2308.89295473 Ry iteration # 15 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 24.0 negative rho (up, down): 1.725E+00 0.000E+00 total cpu time spent up to now is 3466.4 secs total energy = -12196.41096629 Ry estimated scf accuracy < 1068.41605785 Ry iteration # 16 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.160E+00 0.000E+00 total cpu time spent up to now is 3665.3 secs total energy = -12200.38827822 Ry estimated scf accuracy < 649.99176194 Ry iteration # 17 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 15.0 negative rho (up, down): 1.173E+00 0.000E+00 total cpu time spent up to now is 3892.9 secs total energy = -12171.05630150 Ry estimated scf accuracy < 1692.62716662 Ry iteration # 18 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 1.215E+00 0.000E+00 total cpu time spent up to now is 4218.9 secs total energy = -12180.48476294 Ry estimated scf accuracy < 966.27926075 Ry iteration # 19 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 1.245E+00 0.000E+00 total cpu time spent up to now is 4527.1 secs total energy = -12165.08742245 Ry estimated scf accuracy < 2010.48973027 Ry iteration # 20 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 1.206E+00 0.000E+00 total cpu time spent up to now is 4831.1 secs total energy = -12188.71599498 Ry estimated scf accuracy < 933.52406145 Ry iteration # 21 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 1.170E+00 0.000E+00 total cpu time spent up to now is 5145.1 secs total energy = -12166.34045594 Ry estimated scf accuracy < 951.51898348 Ry iteration # 22 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 19.0 negative rho (up, down): 9.171E-01 0.000E+00 total cpu time spent up to now is 5541.4 secs total energy = -12134.87957774 Ry estimated scf accuracy < 1687.62440376 Ry iteration # 23 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.009E+00 0.000E+00 total cpu time spent up to now is 5914.9 secs total energy = -12044.59269199 Ry estimated scf accuracy < 5515.67726991 Ry iteration # 24 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 27.0 negative rho (up, down): 8.623E-01 0.000E+00 total cpu time spent up to now is 6481.7 secs total energy = -11886.33083552 Ry estimated scf accuracy < 14179.30920679 Ry iteration # 25 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 7.674E-01 0.000E+00 total cpu time spent up to now is 7242.9 secs total energy = -12029.26378852 Ry estimated scf accuracy < 6797.44117259 Ry iteration # 26 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 8.041E-01 0.000E+00 total cpu time spent up to now is 7690.2 secs total energy = -12140.31618386 Ry estimated scf accuracy < 1555.30275417 Ry iteration # 27 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 6.583E-01 0.000E+00 total cpu time spent up to now is 8060.0 secs total energy = -12080.11958640 Ry estimated scf accuracy < 4378.51104248 Ry iteration # 28 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.060E+00 0.000E+00 total cpu time spent up to now is 8565.4 secs total energy = -12153.22186809 Ry estimated scf accuracy < 1305.33883815 Ry iteration # 29 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 18.0 negative rho (up, down): 6.649E-01 0.000E+00 total cpu time spent up to now is 8986.2 secs total energy = -12063.75726318 Ry estimated scf accuracy < 3845.52605965 Ry iteration # 30 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 19.0 negative rho (up, down): 6.101E-01 0.000E+00 total cpu time spent up to now is 9475.2 secs total energy = -12063.99534012 Ry estimated scf accuracy < 2867.88792060 Ry iteration # 31 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 6.980E-01 0.000E+00 total cpu time spent up to now is 10086.1 secs total energy = -12023.09758213 Ry estimated scf accuracy < 3611.39582112 Ry iteration # 32 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 7.997E-01 0.000E+00 total cpu time spent up to now is 10688.2 secs total energy = -12091.55283580 Ry estimated scf accuracy < 2745.84941792 Ry iteration # 33 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 7.145E-01 0.000E+00 total cpu time spent up to now is 11145.4 secs total energy = -12042.65601832 Ry estimated scf accuracy < 5788.47068914 Ry iteration # 34 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 7.189E-01 0.000E+00 total cpu time spent up to now is 11703.8 secs total energy = -11987.32189256 Ry estimated scf accuracy < 10968.07467754 Ry iteration # 35 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 21.0 negative rho (up, down): 7.282E-01 0.000E+00 total cpu time spent up to now is 12339.4 secs total energy = -11925.67760535 Ry estimated scf accuracy < 9926.36471415 Ry iteration # 36 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 7.629E-01 0.000E+00 total cpu time spent up to now is 13083.0 secs total energy = -12102.25500891 Ry estimated scf accuracy < 2588.57784539 Ry iteration # 37 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 18.0 negative rho (up, down): 6.411E-01 0.000E+00 total cpu time spent up to now is 13509.5 secs total energy = -12023.92110772 Ry estimated scf accuracy < 4931.02190760 Ry iteration # 38 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 8.060E-01 0.000E+00 total cpu time spent up to now is 14249.1 secs total energy = -12053.72234737 Ry estimated scf accuracy < 2313.98471901 Ry iteration # 39 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 18.0 negative rho (up, down): 6.729E-01 0.000E+00 total cpu time spent up to now is 14791.6 secs total energy = -11953.76073294 Ry estimated scf accuracy < 6494.60743354 Ry iteration # 40 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 8.195E-01 0.000E+00 total cpu time spent up to now is 15345.1 secs total energy = -12088.56668880 Ry estimated scf accuracy < 2976.71216513 Ry iteration # 41 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 17.0 negative rho (up, down): 7.816E-01 0.000E+00 total cpu time spent up to now is 15865.9 secs total energy = -12051.47018346 Ry estimated scf accuracy < 3450.12628780 Ry iteration # 42 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 18.0 negative rho (up, down): 9.661E-01 0.000E+00 total cpu time spent up to now is 16320.1 secs total energy = -12064.61985235 Ry estimated scf accuracy < 3150.61210978 Ry iteration # 43 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 7.543E-01 0.000E+00 total cpu time spent up to now is 16926.0 secs total energy = -11874.87503480 Ry estimated scf accuracy < 8404.41839513 Ry iteration # 44 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 7.634E-01 0.000E+00 total cpu time spent up to now is 17634.5 secs total energy = -11729.98078812 Ry estimated scf accuracy < 20777.71955610 Ry iteration # 45 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 8.488E-01 0.000E+00 total cpu time spent up to now is 18436.7 secs total energy = -11818.39242007 Ry estimated scf accuracy < 13816.31605807 Ry iteration # 46 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 25.0 negative rho (up, down): 8.334E-01 0.000E+00 total cpu time spent up to now is 19246.4 secs total energy = -12050.93750153 Ry estimated scf accuracy < 3071.05067779 Ry iteration # 47 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 6.889E-01 0.000E+00 total cpu time spent up to now is 19884.1 secs total energy = -11902.22440557 Ry estimated scf accuracy < 7446.93459352 Ry iteration # 48 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 9.698E-01 0.000E+00 total cpu time spent up to now is 20551.8 secs total energy = -12001.03938792 Ry estimated scf accuracy < 3593.28658255 Ry iteration # 49 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 19.0 negative rho (up, down): 7.030E-01 0.000E+00 total cpu time spent up to now is 21148.0 secs total energy = -11926.32898828 Ry estimated scf accuracy < 7339.70500854 Ry iteration # 50 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 18.0 negative rho (up, down): 7.087E-01 0.000E+00 total cpu time spent up to now is 21653.2 secs total energy = -12049.84585707 Ry estimated scf accuracy < 3000.80826335 Ry iteration # 51 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 8.524E-01 0.000E+00 total cpu time spent up to now is 22236.6 secs total energy = -11824.82480526 Ry estimated scf accuracy < 7808.24737715 Ry iteration # 52 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 21.0 negative rho (up, down): 7.158E-01 0.000E+00 total cpu time spent up to now is 23006.9 secs total energy = -11862.17314502 Ry estimated scf accuracy < 7526.33364046 Ry iteration # 53 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 7.855E-01 0.000E+00 total cpu time spent up to now is 23651.7 secs total energy = -11595.47185376 Ry estimated scf accuracy < 20909.69044927 Ry iteration # 54 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 24.0 negative rho (up, down): 8.087E-01 0.000E+00 total cpu time spent up to now is 24428.2 secs total energy = -11795.60076274 Ry estimated scf accuracy < 15224.24827381 Ry iteration # 55 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 21.0 negative rho (up, down): 7.068E-01 0.000E+00 total cpu time spent up to now is 25170.3 secs total energy = -11639.59719853 Ry estimated scf accuracy < 18926.47650882 Ry iteration # 56 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 8.243E-01 0.000E+00 total cpu time spent up to now is 25976.8 secs total energy = -11956.69947772 Ry estimated scf accuracy < 4216.83484191 Ry iteration # 57 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 21.0 negative rho (up, down): 7.238E-01 0.000E+00 total cpu time spent up to now is 26714.8 secs total energy = -11725.06321086 Ry estimated scf accuracy < 13953.35490863 Ry iteration # 58 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 8.079E-01 0.000E+00 total cpu time spent up to now is 27479.8 secs total energy = -11843.30527373 Ry estimated scf accuracy < 5982.87981515 Ry iteration # 59 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 21.0 negative rho (up, down): 6.812E-01 0.000E+00 total cpu time spent up to now is 28264.7 secs total energy = -11491.36895483 Ry estimated scf accuracy < 17631.27569358 Ry iteration # 60 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 7.200E-01 0.000E+00 total cpu time spent up to now is 28880.1 secs total energy = -11886.81354882 Ry estimated scf accuracy < 4661.68030940 Ry iteration # 61 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 20.0 negative rho (up, down): 1.014E+00 0.000E+00 total cpu time spent up to now is 29508.8 secs total energy = -11622.37076424 Ry estimated scf accuracy < 10285.60472623 Ry iteration # 62 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 8.205E-01 0.000E+00 total cpu time spent up to now is 30393.0 secs total energy = -11307.08327740 Ry estimated scf accuracy < 29137.29838564 Ry iteration # 63 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 8.224E-01 0.000E+00 total cpu time spent up to now is 31288.5 secs total energy = -11027.52750401 Ry estimated scf accuracy < 50649.78443479 Ry iteration # 64 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 9.673E-01 0.000E+00 total cpu time spent up to now is 32078.7 secs total energy = -11546.13637154 Ry estimated scf accuracy < 16559.02203768 Ry iteration # 65 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 9.087E-01 0.000E+00 total cpu time spent up to now is 32870.6 secs total energy = -10981.27342488 Ry estimated scf accuracy < 38456.82657428 Ry iteration # 66 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 25.0 negative rho (up, down): 9.911E-01 0.000E+00 total cpu time spent up to now is 33718.2 secs total energy = -11795.72878391 Ry estimated scf accuracy < 6867.73555581 Ry iteration # 67 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 8.704E-01 0.000E+00 total cpu time spent up to now is 34542.9 secs total energy = -11366.10886625 Ry estimated scf accuracy < 24126.18276651 Ry iteration # 68 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 1.028E+00 0.000E+00 total cpu time spent up to now is 35375.7 secs total energy = -11356.87831767 Ry estimated scf accuracy < 14382.81408872 Ry iteration # 69 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 22.0 negative rho (up, down): 9.122E-01 0.000E+00 total cpu time spent up to now is 36235.5 secs total energy = -10825.38776915 Ry estimated scf accuracy < 35249.43139603 Ry iteration # 70 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 1.167E+00 0.000E+00 total cpu time spent up to now is 37015.0 secs total energy = -11445.44878057 Ry estimated scf accuracy < 9366.30282193 Ry iteration # 71 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 1.253E+00 0.000E+00 total cpu time spent up to now is 37840.1 secs total energy = -11086.84951477 Ry estimated scf accuracy < 18655.07782272 Ry iteration # 72 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 39.0 negative rho (up, down): 9.427E-01 0.000E+00 total cpu time spent up to now is 38863.4 secs total energy = -9533.13520826 Ry estimated scf accuracy < 113335.82386320 Ry iteration # 73 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 33.0 negative rho (up, down): 1.154E+00 0.000E+00 total cpu time spent up to now is 39962.4 secs total energy = -9012.66017679 Ry estimated scf accuracy < 146806.73151552 Ry iteration # 74 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 1.340E+00 0.000E+00 total cpu time spent up to now is 40999.7 secs total energy = -11162.42677413 Ry estimated scf accuracy < 21024.27127839 Ry iteration # 75 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 31.0 negative rho (up, down): 1.899E+00 0.000E+00 total cpu time spent up to now is 41996.5 secs total energy = -9769.76733398 Ry estimated scf accuracy < 66049.88916014 Ry iteration # 76 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 23.0 negative rho (up, down): 1.993E+00 0.000E+00 total cpu time spent up to now is 42909.3 secs total energy = -10058.47527123 Ry estimated scf accuracy < 38883.10755156 Ry iteration # 77 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 1.329E+00 0.000E+00 total cpu time spent up to now is 44200.4 secs total energy = -8500.36084338 Ry estimated scf accuracy < 109113.33001609 Ry iteration # 78 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 31.0 negative rho (up, down): 2.133E+00 0.000E+00 total cpu time spent up to now is 45242.2 secs total energy = -10118.35774702 Ry estimated scf accuracy < 36666.56282012 Ry iteration # 79 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 31.0 negative rho (up, down): 1.537E+00 0.000E+00 total cpu time spent up to now is 46254.6 secs total energy = -9950.55329342 Ry estimated scf accuracy < 44091.56204696 Ry iteration # 80 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 26.0 negative rho (up, down): 1.634E+00 0.000E+00 total cpu time spent up to now is 47167.9 secs total energy = -8848.10410652 Ry estimated scf accuracy < 43002.88680071 Ry iteration # 81 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 52.0 negative rho (up, down): 1.365E+00 0.000E+00 total cpu time spent up to now is 48598.4 secs total energy = -4966.03926793 Ry estimated scf accuracy < 206955.02066073 Ry iteration # 82 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 40.0 negative rho (up, down): 1.601E+00 0.000E+00 total cpu time spent up to now is 50036.0 secs total energy = -4254.70553802 Ry estimated scf accuracy < 319541.24738959 Ry iteration # 83 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 41.0 negative rho (up, down): 1.761E+00 0.000E+00 total cpu time spent up to now is 51632.2 secs total energy = -4898.49663328 Ry estimated scf accuracy < 289597.74426255 Ry iteration # 84 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 4.958E+00 0.000E+00 total cpu time spent up to now is 53171.4 secs total energy = -7648.75537298 Ry estimated scf accuracy < 93696.15248405 Ry iteration # 85 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 8.032E+00 0.000E+00 total cpu time spent up to now is 54720.3 secs total energy = -5627.60353770 Ry estimated scf accuracy < 146838.26205369 Ry iteration # 86 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 7.964E+00 0.000E+00 total cpu time spent up to now is 56259.6 secs total energy = -4589.61870644 Ry estimated scf accuracy < 155808.04056922 Ry iteration # 87 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 52.0 negative rho (up, down): 2.435E+00 0.000E+00 total cpu time spent up to now is 57719.6 secs total energy = -5623.44487341 Ry estimated scf accuracy < 159826.57464271 Ry iteration # 88 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.879E+00 0.000E+00 total cpu time spent up to now is 59074.7 secs total energy = -7157.12134822 Ry estimated scf accuracy < 92472.79263774 Ry iteration # 89 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 1.037E+01 0.000E+00 total cpu time spent up to now is 60766.5 secs total energy = -3283.07939590 Ry estimated scf accuracy < 187337.54210983 Ry iteration # 90 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 3.370E+00 0.000E+00 total cpu time spent up to now is 62217.2 secs total energy = -303.10482916 Ry estimated scf accuracy < 187351.11764169 Ry iteration # 91 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 3.058E+00 0.000E+00 total cpu time spent up to now is 63883.9 secs total energy = -1976.40104258 Ry estimated scf accuracy < 304402.83723832 Ry iteration # 92 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 3.748E+00 0.000E+00 total cpu time spent up to now is 65498.3 secs total energy = -2243.57704947 Ry estimated scf accuracy < 338620.50253505 Ry iteration # 93 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 4.074E+00 0.000E+00 total cpu time spent up to now is 67080.0 secs total energy = -919.46517067 Ry estimated scf accuracy < 326730.53925800 Ry iteration # 94 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 1.492E+01 0.000E+00 total cpu time spent up to now is 69594.1 secs total energy = -989.56615944 Ry estimated scf accuracy < 234802.94937427 Ry iteration # 95 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 1.702E+01 0.000E+00 total cpu time spent up to now is 72184.2 secs total energy = -872.17784267 Ry estimated scf accuracy < 251799.35444417 Ry iteration # 96 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 1.497E+01 0.000E+00 total cpu time spent up to now is 74480.3 secs total energy = -3062.01760715 Ry estimated scf accuracy < 208876.22915908 Ry iteration # 97 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 4.775E+00 0.000E+00 total cpu time spent up to now is 75943.4 secs total energy = -3701.42513123 Ry estimated scf accuracy < 189736.83217712 Ry iteration # 98 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 59.0 negative rho (up, down): 6.901E+00 0.000E+00 total cpu time spent up to now is 77502.0 secs total energy = 514.81553391 Ry estimated scf accuracy < 211403.55127724 Ry iteration # 99 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations =120.0 negative rho (up, down): 1.806E+01 0.000E+00 total cpu time spent up to now is 80242.4 secs total energy = -2023.65136042 Ry estimated scf accuracy < 232645.53317571 Ry iteration #100 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 67.0 negative rho (up, down): 8.702E+00 0.000E+00 total cpu time spent up to now is 81899.8 secs total energy = 448.39295884 Ry estimated scf accuracy < 185859.47840663 Ry iteration #101 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.628E+00 0.000E+00 total cpu time spent up to now is 83530.2 secs total energy = -2731.24451297 Ry estimated scf accuracy < 290202.14822809 Ry iteration #102 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.585E+00 0.000E+00 total cpu time spent up to now is 85106.2 secs total energy = -1936.51343587 Ry estimated scf accuracy < 265801.03527393 Ry iteration #103 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 79.0 negative rho (up, down): 6.003E+00 0.000E+00 total cpu time spent up to now is 86763.3 secs total energy = -594.15259155 Ry estimated scf accuracy < 281991.55783005 Ry iteration #104 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 98.0 negative rho (up, down): 1.898E+01 0.000E+00 total cpu time spent up to now is 89377.5 secs total energy = -1914.72850318 Ry estimated scf accuracy < 252630.25485326 Ry iteration #105 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 93.0 negative rho (up, down): 1.862E+01 0.000E+00 total cpu time spent up to now is 92303.9 secs total energy = -1748.19235566 Ry estimated scf accuracy < 254513.02605943 Ry iteration #106 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 82.0 negative rho (up, down): 1.762E+01 0.000E+00 total cpu time spent up to now is 95086.3 secs total energy = -4450.51598221 Ry estimated scf accuracy < 225177.91735901 Ry iteration #107 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 48.0 negative rho (up, down): 5.982E+00 0.000E+00 total cpu time spent up to now is 96647.6 secs total energy = -2329.43929070 Ry estimated scf accuracy < 194034.36973377 Ry iteration #108 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.636E+00 0.000E+00 total cpu time spent up to now is 98085.3 secs total energy = 2554.52851330 Ry estimated scf accuracy < 245983.53113673 Ry iteration #109 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations =100.0 negative rho (up, down): 1.934E+01 0.000E+00 total cpu time spent up to now is 100586.7 secs total energy = -3649.53040613 Ry estimated scf accuracy < 237517.76105301 Ry iteration #110 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 50.0 negative rho (up, down): 8.021E+00 0.000E+00 total cpu time spent up to now is 102156.5 secs total energy = 222.79442657 Ry estimated scf accuracy < 188914.05290773 Ry iteration #111 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 75.0 negative rho (up, down): 5.416E+00 0.000E+00 total cpu time spent up to now is 103813.8 secs total energy = -3610.95830110 Ry estimated scf accuracy < 220849.30265933 Ry iteration #112 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 5.589E+00 0.000E+00 total cpu time spent up to now is 105477.4 secs total energy = -1404.04115954 Ry estimated scf accuracy < 230291.76874859 Ry iteration #113 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 75.0 negative rho (up, down): 5.585E+00 0.000E+00 total cpu time spent up to now is 107098.2 secs total energy = -915.54662432 Ry estimated scf accuracy < 236306.27996781 Ry iteration #114 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 60.0 negative rho (up, down): 1.948E+01 0.000E+00 total cpu time spent up to now is 109177.8 secs total energy = -3738.64916722 Ry estimated scf accuracy < 253247.20412308 Ry iteration #115 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 82.0 negative rho (up, down): 1.865E+01 0.000E+00 total cpu time spent up to now is 112049.7 secs total energy = -3331.38248780 Ry estimated scf accuracy < 256916.67130261 Ry iteration #116 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 95.0 negative rho (up, down): 1.789E+01 0.000E+00 total cpu time spent up to now is 114894.2 secs total energy = -5371.30064751 Ry estimated scf accuracy < 234626.82909562 Ry iteration #117 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 73.0 negative rho (up, down): 5.899E+00 0.000E+00 total cpu time spent up to now is 116600.1 secs total energy = -2620.08493071 Ry estimated scf accuracy < 172104.46384144 Ry iteration #118 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 4.621E+00 0.000E+00 total cpu time spent up to now is 118224.6 secs total energy = 1929.97531771 Ry estimated scf accuracy < 236278.68615638 Ry iteration #119 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 82.0 negative rho (up, down): 1.913E+01 0.000E+00 total cpu time spent up to now is 120516.6 secs total energy = -5069.21013057 Ry estimated scf accuracy < 239979.06818813 Ry iteration #120 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 60.0 negative rho (up, down): 7.038E+00 0.000E+00 total cpu time spent up to now is 122187.3 secs total energy = 411.62894283 Ry estimated scf accuracy < 195778.14210430 Ry iteration #121 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 68.0 negative rho (up, down): 5.029E+00 0.000E+00 total cpu time spent up to now is 123800.5 secs total energy = -3733.91192102 Ry estimated scf accuracy < 181398.98791326 Ry iteration #122 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 5.240E+00 0.000E+00 total cpu time spent up to now is 125467.4 secs total energy = 85.04122304 Ry estimated scf accuracy < 231821.85151828 Ry iteration #123 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 66.0 negative rho (up, down): 5.294E+00 0.000E+00 total cpu time spent up to now is 127074.2 secs total energy = -818.14819197 Ry estimated scf accuracy < 214848.52621666 Ry iteration #124 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 1.847E+01 0.000E+00 total cpu time spent up to now is 129185.0 secs total energy = -5179.36798943 Ry estimated scf accuracy < 251723.88072733 Ry iteration #125 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 1.775E+01 0.000E+00 total cpu time spent up to now is 131953.0 secs total energy = -4915.84027586 Ry estimated scf accuracy < 255084.90826208 Ry iteration #126 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 1.632E+01 0.000E+00 total cpu time spent up to now is 134549.4 secs total energy = -6174.97482008 Ry estimated scf accuracy < 232988.07587187 Ry iteration #127 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.449E+00 0.000E+00 total cpu time spent up to now is 136091.2 secs total energy = -2761.88549112 Ry estimated scf accuracy < 162155.89667793 Ry iteration #128 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 4.408E+00 0.000E+00 total cpu time spent up to now is 137709.3 secs total energy = 790.48762616 Ry estimated scf accuracy < 222748.22688876 Ry iteration #129 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations =100.0 negative rho (up, down): 1.737E+01 0.000E+00 total cpu time spent up to now is 139960.4 secs total energy = -6349.28138998 Ry estimated scf accuracy < 230691.85511591 Ry iteration #130 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 6.536E+00 0.000E+00 total cpu time spent up to now is 141570.0 secs total energy = 357.05754337 Ry estimated scf accuracy < 198012.55389571 Ry iteration #131 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 58.0 negative rho (up, down): 4.462E+00 0.000E+00 total cpu time spent up to now is 143052.4 secs total energy = -3284.34245722 Ry estimated scf accuracy < 167521.08562634 Ry iteration #132 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 4.821E+00 0.000E+00 total cpu time spent up to now is 144734.2 secs total energy = 839.66388691 Ry estimated scf accuracy < 233850.23785718 Ry iteration #133 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 82.0 negative rho (up, down): 4.744E+00 0.000E+00 total cpu time spent up to now is 146425.7 secs total energy = -600.71049675 Ry estimated scf accuracy < 208080.61150873 Ry iteration #134 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 1.745E+01 0.000E+00 total cpu time spent up to now is 148538.8 secs total energy = -6412.17396406 Ry estimated scf accuracy < 244030.50291129 Ry iteration #135 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 98.0 negative rho (up, down): 1.731E+01 0.000E+00 total cpu time spent up to now is 151344.0 secs total energy = -5913.01531282 Ry estimated scf accuracy < 252496.59962820 Ry iteration #136 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 82.0 negative rho (up, down): 1.661E+01 0.000E+00 total cpu time spent up to now is 154037.2 secs total energy = -6736.71763587 Ry estimated scf accuracy < 229973.93863357 Ry iteration #137 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.232E+00 0.000E+00 total cpu time spent up to now is 155607.9 secs total energy = -2857.42608392 Ry estimated scf accuracy < 158200.01008007 Ry iteration #138 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 60.0 negative rho (up, down): 4.050E+00 0.000E+00 total cpu time spent up to now is 157125.1 secs total energy = 289.22578650 Ry estimated scf accuracy < 215073.13318529 Ry iteration #139 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 73.0 negative rho (up, down): 1.718E+01 0.000E+00 total cpu time spent up to now is 159182.0 secs total energy = -6816.50951302 Ry estimated scf accuracy < 229670.33910335 Ry iteration #140 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 6.752E+00 0.000E+00 total cpu time spent up to now is 160804.1 secs total energy = 99.61856212 Ry estimated scf accuracy < 197590.11822250 Ry iteration #141 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 72.0 negative rho (up, down): 4.348E+00 0.000E+00 total cpu time spent up to now is 162411.7 secs total energy = -2695.60037258 Ry estimated scf accuracy < 165329.35488802 Ry iteration #142 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 68.0 negative rho (up, down): 4.765E+00 0.000E+00 total cpu time spent up to now is 164102.8 secs total energy = 1426.40747335 Ry estimated scf accuracy < 239513.43142792 Ry iteration #143 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 4.596E+00 0.000E+00 total cpu time spent up to now is 165562.7 secs total energy = -492.32224521 Ry estimated scf accuracy < 203156.68926408 Ry iteration #144 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 99.0 negative rho (up, down): 1.712E+01 0.000E+00 total cpu time spent up to now is 167817.9 secs total energy = -6860.77214017 Ry estimated scf accuracy < 242861.05830417 Ry iteration #145 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 62.0 negative rho (up, down): 1.547E+01 0.000E+00 total cpu time spent up to now is 170389.9 secs total energy = -6703.06112452 Ry estimated scf accuracy < 248461.09675873 Ry iteration #146 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations =100.0 negative rho (up, down): 1.587E+01 0.000E+00 total cpu time spent up to now is 173008.9 secs total energy = -6991.22916401 Ry estimated scf accuracy < 227565.96803480 Ry iteration #147 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 5.118E+00 0.000E+00 total cpu time spent up to now is 174572.0 secs total energy = -2818.33483847 Ry estimated scf accuracy < 158016.75306571 Ry iteration #148 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 79.0 negative rho (up, down): 3.776E+00 0.000E+00 total cpu time spent up to now is 176188.7 secs total energy = -300.64877051 Ry estimated scf accuracy < 205249.15639722 Ry iteration #149 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.25E-03, avg # of iterations = 80.0 negative rho (up, down): 1.688E+01 0.000E+00 total cpu time spent up to now is 178299.7 secs total energy = -7125.90734805 Ry estimated scf accuracy < 229150.36442352 Ry iteration #150 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 42.0 negative rho (up, down): 6.250E+00 0.000E+00 total cpu time spent up to now is 179917.5 secs total energy = -341.08912851 Ry estimated scf accuracy < 193024.62774699 Ry iteration #151 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap srun: Job step aborted: Waiting up to 32 seconds for job step to finish. slurmstepd: error: *** JOB 1529153 ON c435 CANCELLED AT 2021-06-03T14:40:38 DUE TO TIME LIMIT *** slurmstepd: error: *** STEP 1529153.0 ON c435 CANCELLED AT 2021-06-03T14:40:38 DUE TO TIME LIMIT ***