Program PWSCF v.7.0 starts on 12Apr2022 at 22:56:55 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version 0 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS = BFGS, ignored Warning: card PRESS = 0 ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 WARNING: atomic wfc # 1 for atom typeSn has zero norm WARNING: atomic wfc # 3 for atom typeSn has zero norm WARNING: atomic wfc # 5 for atom typeSn has zero norm WARNING: atomic wfc # 7 for atom typeSn has zero norm G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 22649 21781 5629 5323081 5007253 660339 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 23.8710 a.u. unit-cell volume = 28197.4606 (a.u.)^3 number of atoms/cell = 192 number of atomic types = 3 number of electrons = 1024.00 number of Kohn-Sham states= 614 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 500.0000 Ry scf convergence threshold = 1.0E-07 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 23.871020 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.072989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.482395 ) PseudoPot. # 1 for Si read from file: C:/cygwin64/qe-6.8/pseudo/Si.pbe-tm-gipaw.UPF MD5 check sum: 744ed8b2dc623e0d56f5dfff7afbe95f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for O read from file: C:/cygwin64/qe-6.8/pseudo/O.pbe-tm-gipaw.UPF MD5 check sum: 12b6f10dd62b8d732352127d12073df4 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for Sn read from file: C:/cygwin64/qe-6.8/pseudo/Sn.pbe-tm-gipaw-dc.UPF MD5 check sum: 1bab8fb99ce6a501ba0940b373a85510 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Using radial grid of 1653 points, 3 beta functions with: l(1) = 3 l(2) = 2 l(3) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) O 6.00 15.99900 O ( 1.00) Sn 4.00 118.71000 Sn( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 1.0523719 1.0596985 0.3224427 ) 2 O tau( 2) = ( 0.2108281 0.2035015 3.0366077 ) 3 O tau( 3) = ( 0.2035015 1.0523719 1.6795253 ) 4 O tau( 4) = ( 1.0596985 0.2108281 4.3936901 ) 5 O tau( 5) = ( 0.2108281 1.0596985 5.1058869 ) 6 O tau( 6) = ( 1.0523719 0.2035015 2.3917221 ) 7 O tau( 7) = ( 1.0596985 1.0523719 3.7488045 ) 8 O tau( 8) = ( 0.2035015 0.2108281 1.0346397 ) 9 O tau( 9) = ( 1.2632000 1.0441611 0.0000000 ) 10 O tau( 10) = ( 0.0000000 0.2190389 2.7141648 ) 11 O tau( 11) = ( 0.2190389 1.2632000 1.3570824 ) 12 O tau( 12) = ( 1.0441611 1.2632000 4.0712474 ) 13 O tau( 13) = ( 0.0303168 1.0735937 0.5379475 ) 14 O tau( 14) = ( 1.2328832 0.1896063 3.2521124 ) 15 O tau( 15) = ( 0.1896063 0.0303168 1.8950299 ) 16 O tau( 16) = ( 1.0735937 1.2328832 4.6091948 ) 17 O tau( 17) = ( 1.2328832 1.0735937 4.8903823 ) 18 O tau( 18) = ( 0.0303168 0.1896063 2.1762175 ) 19 O tau( 19) = ( 1.0735937 0.0303168 3.5332999 ) 20 O tau( 20) = ( 0.1896063 1.2328832 0.8191349 ) 21 O tau( 21) = ( 1.2050928 0.8457124 0.3370994 ) 22 O tau( 22) = ( 0.0581072 0.4174876 3.0512642 ) 23 O tau( 23) = ( 0.4174876 1.2050928 1.6941818 ) 24 O tau( 24) = ( 0.8457124 0.0581072 4.4083466 ) 25 O tau( 25) = ( 0.0581072 0.8457124 5.0912305 ) 26 O tau( 26) = ( 1.2050928 0.4174876 2.3770657 ) 27 O tau( 27) = ( 0.8457124 1.2050928 3.7341481 ) 28 O tau( 28) = ( 0.4174876 0.0581072 1.0199833 ) 29 O tau( 29) = ( 1.0538877 0.6303368 0.3273283 ) 30 O tau( 30) = ( 0.2093123 0.6328632 3.0414931 ) 31 O tau( 31) = ( 0.6328632 1.0538877 1.6844107 ) 32 O tau( 32) = ( 0.6303368 0.2093123 4.3985755 ) 33 O tau( 33) = ( 0.2093123 0.6303368 5.1010015 ) 34 O tau( 34) = ( 1.0538877 0.6328632 2.3868367 ) 35 O tau( 35) = ( 0.6303368 1.0538877 3.7439191 ) 36 O tau( 36) = ( 0.6328632 0.2093123 1.0297541 ) 37 O tau( 37) = ( 1.2632000 0.6471374 0.0000000 ) 38 O tau( 38) = ( 0.0000000 0.6160626 2.7141648 ) 39 O tau( 39) = ( 0.6160626 1.2632000 1.3570824 ) 40 O tau( 40) = ( 0.6471374 1.2632000 4.0712474 ) 41 O tau( 41) = ( 0.0328432 0.6182101 0.5363190 ) 42 O tau( 42) = ( 1.2303568 0.6449899 3.2504838 ) 43 O tau( 43) = ( 0.6449899 0.0328432 1.8934014 ) 44 O tau( 44) = ( 0.6182101 1.2303568 4.6075664 ) 45 O tau( 45) = ( 1.2303568 0.6182101 4.8920108 ) 46 O tau( 46) = ( 0.0328432 0.6449899 2.1778458 ) 47 O tau( 47) = ( 0.6182101 0.0328432 3.5349284 ) 48 O tau( 48) = ( 0.6449899 1.2303568 0.8207634 ) 49 O tau( 49) = ( 0.8107217 1.0799097 0.5357761 ) 50 O tau( 50) = ( 0.4524783 0.1832903 3.2499411 ) 51 O tau( 51) = ( 0.1832903 0.8107217 1.8928587 ) 52 O tau( 52) = ( 1.0799097 0.4524783 4.6070235 ) 53 O tau( 53) = ( 0.4524783 1.0799097 4.8925535 ) 54 O tau( 54) = ( 0.8107217 0.1832903 2.1783887 ) 55 O tau( 55) = ( 1.0799097 0.8107217 3.5354711 ) 56 O tau( 56) = ( 0.1832903 0.4524783 0.8213063 ) 57 O tau( 57) = ( 0.9071039 0.8448282 0.4006108 ) 58 O tau( 58) = ( 0.3560961 0.4183718 3.1147756 ) 59 O tau( 59) = ( 0.4183718 0.9071039 1.7576932 ) 60 O tau( 60) = ( 0.8448282 0.3560961 4.4718580 ) 61 O tau( 61) = ( 0.3560961 0.8448282 5.0277190 ) 62 O tau( 62) = ( 0.9071039 0.4183718 2.3135542 ) 63 O tau( 63) = ( 0.8448282 0.9071039 3.6706366 ) 64 O tau( 64) = ( 0.4183718 0.3560961 0.9564716 ) 65 O tau( 65) = ( 0.8410385 1.0148549 0.0103137 ) 66 O tau( 66) = ( 0.4221615 0.2483451 2.7244788 ) 67 O tau( 67) = ( 0.2483451 0.8410385 1.3673964 ) 68 O tau( 68) = ( 1.0148549 0.4221615 4.0815612 ) 69 O tau( 69) = ( 0.4221615 1.0148549 -0.0103137 ) 70 O tau( 70) = ( 0.8410385 0.2483451 2.7038511 ) 71 O tau( 71) = ( 1.0148549 0.8410385 4.0609335 ) 72 O tau( 72) = ( 0.2483451 0.4221615 1.3467687 ) 73 O tau( 73) = ( 0.8127429 0.6111362 0.5433759 ) 74 O tau( 74) = ( 0.4504571 0.6520638 3.2575407 ) 75 O tau( 75) = ( 0.6520638 0.8127429 1.9004583 ) 76 O tau( 76) = ( 0.6111362 0.4504571 4.6146231 ) 77 O tau( 77) = ( 0.4504571 0.6111362 4.8849539 ) 78 O tau( 78) = ( 0.8127429 0.6520638 2.1707891 ) 79 O tau( 79) = ( 0.6111362 0.8127429 3.5278715 ) 80 O tau( 80) = ( 0.6520638 0.4504571 0.8137065 ) 81 O tau( 81) = ( 0.8415438 0.6692434 0.0157421 ) 82 O tau( 82) = ( 0.4216562 0.5939566 2.7299071 ) 83 O tau( 83) = ( 0.5939566 0.8415438 1.3728247 ) 84 O tau( 84) = ( 0.6692434 0.4216562 4.0869895 ) 85 O tau( 85) = ( 0.4216562 0.6692434 -0.0157421 ) 86 O tau( 86) = ( 0.8415438 0.5939566 2.6984227 ) 87 O tau( 87) = ( 0.6692434 0.8415438 4.0555051 ) 88 O tau( 88) = ( 0.5939566 0.4216562 1.3413403 ) 89 O tau( 89) = ( 0.5518921 1.0615933 0.4516370 ) 90 O tau( 90) = ( 0.7113079 0.2016067 3.1658020 ) 91 O tau( 91) = ( 0.2016067 0.5518921 1.8087194 ) 92 O tau( 92) = ( 1.0615933 0.7113079 4.5228844 ) 93 O tau( 93) = ( 0.7113079 1.0615933 4.9766928 ) 94 O tau( 94) = ( 0.5518921 0.2016067 2.2625278 ) 95 O tau( 95) = ( 1.0615933 0.5518921 3.6196102 ) 96 O tau( 96) = ( 0.2016067 0.7113079 0.9054454 ) 97 O tau( 97) = ( 0.4143296 0.8392701 0.3978966 ) 98 O tau( 98) = ( 0.8488704 0.4239299 3.1120614 ) 99 O tau( 99) = ( 0.4239299 0.4143296 1.7549790 ) 100 O tau( 100) = ( 0.8392701 0.8488704 4.4691438 ) 101 O tau( 101) = ( 0.8488704 0.8392701 5.0304332 ) 102 O tau( 102) = ( 0.4143296 0.4239299 2.3162684 ) 103 O tau( 103) = ( 0.8392701 0.4143296 3.6733508 ) 104 O tau( 104) = ( 0.4239299 0.8488704 0.9591858 ) 105 O tau( 105) = ( 0.2892728 1.0698041 0.4451230 ) 106 O tau( 106) = ( 0.9739272 0.1933959 3.1592880 ) 107 O tau( 107) = ( 0.1933959 0.2892728 1.8022054 ) 108 O tau( 108) = ( 1.0698041 0.9739272 4.5163704 ) 109 O tau( 109) = ( 0.9739272 1.0698041 4.9832068 ) 110 O tau( 110) = ( 0.2892728 0.1933959 2.2690418 ) 111 O tau( 111) = ( 1.0698041 0.2892728 3.6261242 ) 112 O tau( 112) = ( 0.1933959 0.9739272 0.9119594 ) 113 O tau( 113) = ( 0.5542922 0.6170732 0.4418659 ) 114 O tau( 114) = ( 0.7089078 0.6461268 3.1560310 ) 115 O tau( 115) = ( 0.6461268 0.5542922 1.7989486 ) 116 O tau( 116) = ( 0.6170732 0.7089078 4.5131134 ) 117 O tau( 117) = ( 0.7089078 0.6170732 4.9864637 ) 118 O tau( 118) = ( 0.5542922 0.6461268 2.2722989 ) 119 O tau( 119) = ( 0.6170732 0.5542922 3.6293813 ) 120 O tau( 120) = ( 0.6461268 0.7089078 0.9152165 ) 121 O tau( 121) = ( 0.2916729 0.6074729 0.4407803 ) 122 O tau( 122) = ( 0.9715271 0.6557271 3.1549453 ) 123 O tau( 123) = ( 0.6557271 0.2916729 1.7978629 ) 124 O tau( 124) = ( 0.6074729 0.9715271 4.5120277 ) 125 O tau( 125) = ( 0.9715271 0.6074729 4.9875493 ) 126 O tau( 126) = ( 0.2916729 0.6557271 2.2733845 ) 127 O tau( 127) = ( 0.6074729 0.2916729 3.6304669 ) 128 O tau( 128) = ( 0.6557271 0.9715271 0.9163021 ) 129 Sn tau( 129) = ( 1.2037033 1.0055072 0.2996438 ) 130 Si tau( 130) = ( 0.0594967 0.2576928 3.0138088 ) 131 Si tau( 131) = ( 0.2576928 1.2037033 1.6567262 ) 132 Si tau( 132) = ( 1.0055072 0.0594967 4.3708912 ) 133 Si tau( 133) = ( 0.0594967 1.0055072 5.1286861 ) 134 Si tau( 134) = ( 1.2037033 0.2576928 2.4145211 ) 135 Si tau( 135) = ( 1.0055072 1.2037033 3.7716035 ) 136 Si tau( 136) = ( 0.2576928 0.0594967 1.0574386 ) 137 Si tau( 137) = ( 1.2045875 0.6857913 0.3001867 ) 138 Si tau( 138) = ( 0.0586125 0.5774087 3.0143515 ) 139 Si tau( 139) = ( 0.5774087 1.2045875 1.6572691 ) 140 Si tau( 140) = ( 0.6857913 0.0586125 4.3714339 ) 141 Si tau( 141) = ( 0.0586125 0.6857913 5.1281431 ) 142 Si tau( 142) = ( 1.2045875 0.5774087 2.4139783 ) 143 Si tau( 143) = ( 0.6857913 1.2045875 3.7710607 ) 144 Si tau( 144) = ( 0.5774087 0.0586125 1.0568957 ) 145 Si tau( 145) = ( 0.9026828 1.0005807 0.3170144 ) 146 Si tau( 146) = ( 0.3605172 0.2626193 3.0311794 ) 147 Si tau( 147) = ( 0.2626193 0.9026828 1.6740970 ) 148 Si tau( 148) = ( 1.0005807 0.3605172 4.3882618 ) 149 Si tau( 149) = ( 0.3605172 1.0005807 5.1113152 ) 150 Si tau( 150) = ( 0.9026828 0.2626193 2.3971504 ) 151 Si tau( 151) = ( 1.0005807 0.9026828 3.7542328 ) 152 Si tau( 152) = ( 0.2626193 0.3605172 1.0400680 ) 153 Si tau( 153) = ( 0.9038196 0.6885703 0.3202714 ) 154 Si tau( 154) = ( 0.3593804 0.5746297 3.0344363 ) 155 Si tau( 155) = ( 0.5746297 0.9038196 1.6773538 ) 156 Si tau( 156) = ( 0.6885703 0.3593804 4.3915189 ) 157 Si tau( 157) = ( 0.3593804 0.6885703 5.1080584 ) 158 Si tau( 158) = ( 0.9038196 0.5746297 2.3938934 ) 159 Si tau( 159) = ( 0.6885703 0.9038196 3.7509760 ) 160 Si tau( 160) = ( 0.5746297 0.3593804 1.0368110 ) 161 Si tau( 161) = ( 0.4191298 0.9959069 0.3208144 ) 162 Si tau( 162) = ( 0.8440702 0.2672931 3.0349792 ) 163 Si tau( 163) = ( 0.2672931 0.4191298 1.6778968 ) 164 Si tau( 164) = ( 0.9959069 0.8440702 4.3920616 ) 165 Si tau( 165) = ( 0.8440702 0.9959069 5.1075155 ) 166 Si tau( 166) = ( 0.4191298 0.2672931 2.3933506 ) 167 Si tau( 167) = ( 0.9959069 0.4191298 3.7504331 ) 168 Si tau( 168) = ( 0.2672931 0.8440702 1.0362682 ) 169 Si tau( 169) = ( 0.4205193 0.6832649 0.3170144 ) 170 Si tau( 170) = ( 0.8426807 0.5799351 3.0311794 ) 171 Si tau( 171) = ( 0.5799351 0.4205193 1.6740970 ) 172 Si tau( 172) = ( 0.6832649 0.8426807 4.3882618 ) 173 Si tau( 173) = ( 0.8426807 0.6832649 5.1113152 ) 174 Si tau( 174) = ( 0.4205193 0.5799351 2.3971504 ) 175 Si tau( 175) = ( 0.6832649 0.4205193 3.7542328 ) 176 Si tau( 176) = ( 0.5799351 0.8426807 1.0400680 ) 177 Si tau( 177) = ( 0.6659590 1.0855940 0.6817983 ) 178 Si tau( 178) = ( 0.5972410 0.1776060 3.3959631 ) 179 Si tau( 179) = ( 0.1776060 0.6659590 2.0388807 ) 180 Si tau( 180) = ( 1.0855940 0.5972410 4.7530455 ) 181 Si tau( 181) = ( 0.5972410 1.0855940 4.7465315 ) 182 Si tau( 182) = ( 0.6659590 0.1776060 2.0323667 ) 183 Si tau( 183) = ( 1.0855940 0.6659590 3.3894491 ) 184 Si tau( 184) = ( 0.1776060 0.5972410 0.6752843 ) 185 Si tau( 185) = ( 0.6659590 0.5972409 0.6785412 ) 186 Si tau( 186) = ( 0.5972410 0.6659591 3.3927062 ) 187 Si tau( 187) = ( 0.6659591 0.6659590 2.0356236 ) 188 Si tau( 188) = ( 0.5972409 0.5972410 4.7497886 ) 189 Si tau( 189) = ( 0.1757111 1.0874889 0.6785412 ) 190 Si tau( 190) = ( 1.0874889 0.1757111 3.3927062 ) 191 Si tau( 191) = ( 0.1757111 0.1757111 2.0356236 ) 192 Si tau( 192) = ( 1.0874889 1.0874889 4.7497886 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 1.0523719 1.0596985 0.1555448 ) 2 O tau( 2) = ( 0.2108281 0.2035015 1.4648449 ) 3 O tau( 3) = ( 0.2035015 1.0523719 0.8101949 ) 4 O tau( 4) = ( 1.0596985 0.2108281 2.1194949 ) 5 O tau( 5) = ( 0.2108281 1.0596985 2.4630552 ) 6 O tau( 6) = ( 1.0523719 0.2035015 1.1537552 ) 7 O tau( 7) = ( 1.0596985 1.0523719 1.8084052 ) 8 O tau( 8) = ( 0.2035015 0.2108281 0.4991052 ) 9 O tau( 9) = ( 1.2632000 1.0441611 0.0000000 ) 10 O tau( 10) = ( 0.0000000 0.2190389 1.3093000 ) 11 O tau( 11) = ( 0.2190389 1.2632000 0.6546500 ) 12 O tau( 12) = ( 1.0441611 1.2632000 1.9639501 ) 13 O tau( 13) = ( 0.0303168 1.0735937 0.2595033 ) 14 O tau( 14) = ( 1.2328832 0.1896063 1.5688033 ) 15 O tau( 15) = ( 0.1896063 0.0303168 0.9141533 ) 16 O tau( 16) = ( 1.0735937 1.2328832 2.2234533 ) 17 O tau( 17) = ( 1.2328832 1.0735937 2.3590968 ) 18 O tau( 18) = ( 0.0303168 0.1896063 1.0497968 ) 19 O tau( 19) = ( 1.0735937 0.0303168 1.7044468 ) 20 O tau( 20) = ( 0.1896063 1.2328832 0.3951467 ) 21 O tau( 21) = ( 1.2050928 0.8457124 0.1626151 ) 22 O tau( 22) = ( 0.0581072 0.4174876 1.4719151 ) 23 O tau( 23) = ( 0.4174876 1.2050928 0.8172651 ) 24 O tau( 24) = ( 0.8457124 0.0581072 2.1265651 ) 25 O tau( 25) = ( 0.0581072 0.8457124 2.4559850 ) 26 O tau( 26) = ( 1.2050928 0.4174876 1.1466850 ) 27 O tau( 27) = ( 0.8457124 1.2050928 1.8013350 ) 28 O tau( 28) = ( 0.4174876 0.0581072 0.4920350 ) 29 O tau( 29) = ( 1.0538877 0.6303368 0.1579016 ) 30 O tau( 30) = ( 0.2093123 0.6328632 1.4672016 ) 31 O tau( 31) = ( 0.6328632 1.0538877 0.8125516 ) 32 O tau( 32) = ( 0.6303368 0.2093123 2.1218516 ) 33 O tau( 33) = ( 0.2093123 0.6303368 2.4606985 ) 34 O tau( 34) = ( 1.0538877 0.6328632 1.1513985 ) 35 O tau( 35) = ( 0.6303368 1.0538877 1.8060485 ) 36 O tau( 36) = ( 0.6328632 0.2093123 0.4967484 ) 37 O tau( 37) = ( 1.2632000 0.6471374 0.0000000 ) 38 O tau( 38) = ( 0.0000000 0.6160626 1.3093000 ) 39 O tau( 39) = ( 0.6160626 1.2632000 0.6546500 ) 40 O tau( 40) = ( 0.6471374 1.2632000 1.9639501 ) 41 O tau( 41) = ( 0.0328432 0.6182101 0.2587177 ) 42 O tau( 42) = ( 1.2303568 0.6449899 1.5680177 ) 43 O tau( 43) = ( 0.6449899 0.0328432 0.9133677 ) 44 O tau( 44) = ( 0.6182101 1.2303568 2.2226678 ) 45 O tau( 45) = ( 1.2303568 0.6182101 2.3598824 ) 46 O tau( 46) = ( 0.0328432 0.6449899 1.0505823 ) 47 O tau( 47) = ( 0.6182101 0.0328432 1.7052324 ) 48 O tau( 48) = ( 0.6449899 1.2303568 0.3959323 ) 49 O tau( 49) = ( 0.8107217 1.0799097 0.2584558 ) 50 O tau( 50) = ( 0.4524783 0.1832903 1.5677559 ) 51 O tau( 51) = ( 0.1832903 0.8107217 0.9131059 ) 52 O tau( 52) = ( 1.0799097 0.4524783 2.2224059 ) 53 O tau( 53) = ( 0.4524783 1.0799097 2.3601442 ) 54 O tau( 54) = ( 0.8107217 0.1832903 1.0508442 ) 55 O tau( 55) = ( 1.0799097 0.8107217 1.7054942 ) 56 O tau( 56) = ( 0.1832903 0.4524783 0.3961942 ) 57 O tau( 57) = ( 0.9071039 0.8448282 0.1932527 ) 58 O tau( 58) = ( 0.3560961 0.4183718 1.5025527 ) 59 O tau( 59) = ( 0.4183718 0.9071039 0.8479027 ) 60 O tau( 60) = ( 0.8448282 0.3560961 2.1572027 ) 61 O tau( 61) = ( 0.3560961 0.8448282 2.4253474 ) 62 O tau( 62) = ( 0.9071039 0.4183718 1.1160474 ) 63 O tau( 63) = ( 0.8448282 0.9071039 1.7706974 ) 64 O tau( 64) = ( 0.4183718 0.3560961 0.4613973 ) 65 O tau( 65) = ( 0.8410385 1.0148549 0.0049753 ) 66 O tau( 66) = ( 0.4221615 0.2483451 1.3142754 ) 67 O tau( 67) = ( 0.2483451 0.8410385 0.6596254 ) 68 O tau( 68) = ( 1.0148549 0.4221615 1.9689254 ) 69 O tau( 69) = ( 0.4221615 1.0148549 -0.0049753 ) 70 O tau( 70) = ( 0.8410385 0.2483451 1.3043247 ) 71 O tau( 71) = ( 1.0148549 0.8410385 1.9589747 ) 72 O tau( 72) = ( 0.2483451 0.4221615 0.6496747 ) 73 O tau( 73) = ( 0.8127429 0.6111362 0.2621219 ) 74 O tau( 74) = ( 0.4504571 0.6520638 1.5714219 ) 75 O tau( 75) = ( 0.6520638 0.8127429 0.9167719 ) 76 O tau( 76) = ( 0.6111362 0.4504571 2.2260719 ) 77 O tau( 77) = ( 0.4504571 0.6111362 2.3564782 ) 78 O tau( 78) = ( 0.8127429 0.6520638 1.0471782 ) 79 O tau( 79) = ( 0.6111362 0.8127429 1.7018282 ) 80 O tau( 80) = ( 0.6520638 0.4504571 0.3925281 ) 81 O tau( 81) = ( 0.8415438 0.6692434 0.0075939 ) 82 O tau( 82) = ( 0.4216562 0.5939566 1.3168940 ) 83 O tau( 83) = ( 0.5939566 0.8415438 0.6622440 ) 84 O tau( 84) = ( 0.6692434 0.4216562 1.9715440 ) 85 O tau( 85) = ( 0.4216562 0.6692434 -0.0075939 ) 86 O tau( 86) = ( 0.8415438 0.5939566 1.3017061 ) 87 O tau( 87) = ( 0.6692434 0.8415438 1.9563561 ) 88 O tau( 88) = ( 0.5939566 0.4216562 0.6470561 ) 89 O tau( 89) = ( 0.5518921 1.0615933 0.2178675 ) 90 O tau( 90) = ( 0.7113079 0.2016067 1.5271676 ) 91 O tau( 91) = ( 0.2016067 0.5518921 0.8725175 ) 92 O tau( 92) = ( 1.0615933 0.7113079 2.1818176 ) 93 O tau( 93) = ( 0.7113079 1.0615933 2.4007326 ) 94 O tau( 94) = ( 0.5518921 0.2016067 1.0914325 ) 95 O tau( 95) = ( 1.0615933 0.5518921 1.7460825 ) 96 O tau( 96) = ( 0.2016067 0.7113079 0.4367825 ) 97 O tau( 97) = ( 0.4143296 0.8392701 0.1919434 ) 98 O tau( 98) = ( 0.8488704 0.4239299 1.5012434 ) 99 O tau( 99) = ( 0.4239299 0.4143296 0.8465934 ) 100 O tau( 100) = ( 0.8392701 0.8488704 2.1558934 ) 101 O tau( 101) = ( 0.8488704 0.8392701 2.4266567 ) 102 O tau( 102) = ( 0.4143296 0.4239299 1.1173567 ) 103 O tau( 103) = ( 0.8392701 0.4143296 1.7720067 ) 104 O tau( 104) = ( 0.4239299 0.8488704 0.4627066 ) 105 O tau( 105) = ( 0.2892728 1.0698041 0.2147252 ) 106 O tau( 106) = ( 0.9739272 0.1933959 1.5240253 ) 107 O tau( 107) = ( 0.1933959 0.2892728 0.8693752 ) 108 O tau( 108) = ( 1.0698041 0.9739272 2.1786753 ) 109 O tau( 109) = ( 0.9739272 1.0698041 2.4038749 ) 110 O tau( 110) = ( 0.2892728 0.1933959 1.0945748 ) 111 O tau( 111) = ( 1.0698041 0.2892728 1.7492248 ) 112 O tau( 112) = ( 0.1933959 0.9739272 0.4399248 ) 113 O tau( 113) = ( 0.5542922 0.6170732 0.2131540 ) 114 O tau( 114) = ( 0.7089078 0.6461268 1.5224541 ) 115 O tau( 115) = ( 0.6461268 0.5542922 0.8678041 ) 116 O tau( 116) = ( 0.6170732 0.7089078 2.1771041 ) 117 O tau( 117) = ( 0.7089078 0.6170732 2.4054460 ) 118 O tau( 118) = ( 0.5542922 0.6461268 1.0961460 ) 119 O tau( 119) = ( 0.6170732 0.5542922 1.7507960 ) 120 O tau( 120) = ( 0.6461268 0.7089078 0.4414960 ) 121 O tau( 121) = ( 0.2916729 0.6074729 0.2126303 ) 122 O tau( 122) = ( 0.9715271 0.6557271 1.5219304 ) 123 O tau( 123) = ( 0.6557271 0.2916729 0.8672804 ) 124 O tau( 124) = ( 0.6074729 0.9715271 2.1765804 ) 125 O tau( 125) = ( 0.9715271 0.6074729 2.4059697 ) 126 O tau( 126) = ( 0.2916729 0.6557271 1.0966697 ) 127 O tau( 127) = ( 0.6074729 0.2916729 1.7513197 ) 128 O tau( 128) = ( 0.6557271 0.9715271 0.4420197 ) 129 Sn tau( 129) = ( 1.2037033 1.0055072 0.1445467 ) 130 Si tau( 130) = ( 0.0594967 0.2576928 1.4538468 ) 131 Si tau( 131) = ( 0.2576928 1.2037033 0.7991967 ) 132 Si tau( 132) = ( 1.0055072 0.0594967 2.1084968 ) 133 Si tau( 133) = ( 0.0594967 1.0055072 2.4740534 ) 134 Si tau( 134) = ( 1.2037033 0.2576928 1.1647533 ) 135 Si tau( 135) = ( 1.0055072 1.2037033 1.8194033 ) 136 Si tau( 136) = ( 0.2576928 0.0594967 0.5101033 ) 137 Si tau( 137) = ( 1.2045875 0.6857913 0.1448086 ) 138 Si tau( 138) = ( 0.0586125 0.5774087 1.4541086 ) 139 Si tau( 139) = ( 0.5774087 1.2045875 0.7994586 ) 140 Si tau( 140) = ( 0.6857913 0.0586125 2.1087586 ) 141 Si tau( 141) = ( 0.0586125 0.6857913 2.4737915 ) 142 Si tau( 142) = ( 1.2045875 0.5774087 1.1644915 ) 143 Si tau( 143) = ( 0.6857913 1.2045875 1.8191415 ) 144 Si tau( 144) = ( 0.5774087 0.0586125 0.5098414 ) 145 Si tau( 145) = ( 0.9026828 1.0005807 0.1529262 ) 146 Si tau( 146) = ( 0.3605172 0.2626193 1.4622263 ) 147 Si tau( 147) = ( 0.2626193 0.9026828 0.8075763 ) 148 Si tau( 148) = ( 1.0005807 0.3605172 2.1168763 ) 149 Si tau( 149) = ( 0.3605172 1.0005807 2.4656738 ) 150 Si tau( 150) = ( 0.9026828 0.2626193 1.1563738 ) 151 Si tau( 151) = ( 1.0005807 0.9026828 1.8110238 ) 152 Si tau( 152) = ( 0.2626193 0.3605172 0.5017238 ) 153 Si tau( 153) = ( 0.9038196 0.6885703 0.1544974 ) 154 Si tau( 154) = ( 0.3593804 0.5746297 1.4637974 ) 155 Si tau( 155) = ( 0.5746297 0.9038196 0.8091474 ) 156 Si tau( 156) = ( 0.6885703 0.3593804 2.1184475 ) 157 Si tau( 157) = ( 0.3593804 0.6885703 2.4641027 ) 158 Si tau( 158) = ( 0.9038196 0.5746297 1.1548026 ) 159 Si tau( 159) = ( 0.6885703 0.9038196 1.8094527 ) 160 Si tau( 160) = ( 0.5746297 0.3593804 0.5001526 ) 161 Si tau( 161) = ( 0.4191298 0.9959069 0.1547593 ) 162 Si tau( 162) = ( 0.8440702 0.2672931 1.4640593 ) 163 Si tau( 163) = ( 0.2672931 0.4191298 0.8094093 ) 164 Si tau( 164) = ( 0.9959069 0.8440702 2.1187093 ) 165 Si tau( 165) = ( 0.8440702 0.9959069 2.4638408 ) 166 Si tau( 166) = ( 0.4191298 0.2672931 1.1545408 ) 167 Si tau( 167) = ( 0.9959069 0.4191298 1.8091908 ) 168 Si tau( 168) = ( 0.2672931 0.8440702 0.4998908 ) 169 Si tau( 169) = ( 0.4205193 0.6832649 0.1529262 ) 170 Si tau( 170) = ( 0.8426807 0.5799351 1.4622263 ) 171 Si tau( 171) = ( 0.5799351 0.4205193 0.8075763 ) 172 Si tau( 172) = ( 0.6832649 0.8426807 2.1168763 ) 173 Si tau( 173) = ( 0.8426807 0.6832649 2.4656738 ) 174 Si tau( 174) = ( 0.4205193 0.5799351 1.1563738 ) 175 Si tau( 175) = ( 0.6832649 0.4205193 1.8110238 ) 176 Si tau( 176) = ( 0.5799351 0.8426807 0.5017238 ) 177 Si tau( 177) = ( 0.6659590 1.0855940 0.3288962 ) 178 Si tau( 178) = ( 0.5972410 0.1776060 1.6381962 ) 179 Si tau( 179) = ( 0.1776060 0.6659590 0.9835462 ) 180 Si tau( 180) = ( 1.0855940 0.5972410 2.2928462 ) 181 Si tau( 181) = ( 0.5972410 1.0855940 2.2897039 ) 182 Si tau( 182) = ( 0.6659590 0.1776060 0.9804039 ) 183 Si tau( 183) = ( 1.0855940 0.6659590 1.6350539 ) 184 Si tau( 184) = ( 0.1776060 0.5972410 0.3257539 ) 185 Si tau( 185) = ( 0.6659590 0.5972409 0.3273250 ) 186 Si tau( 186) = ( 0.5972410 0.6659591 1.6366251 ) 187 Si tau( 187) = ( 0.6659591 0.6659590 0.9819750 ) 188 Si tau( 188) = ( 0.5972409 0.5972410 2.2912751 ) 189 Si tau( 189) = ( 0.1757111 1.0874889 0.3273250 ) 190 Si tau( 190) = ( 1.0874889 0.1757111 1.6366251 ) 191 Si tau( 191) = ( 0.1757111 0.1757111 0.9819750 ) 192 Si tau( 192) = ( 1.0874889 1.0874889 2.2912751 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0001 cart. coord. in units 2pi/alat k( 1) = ( -0.5000000 -0.5000000 -0.2411976), wk = 2.0000000 cryst. coord. k( 1) = ( -0.5000000 -0.5000000 -0.5000000), wk = 2.0000000 Dense grid: 5323081 G-vectors FFT dimensions: ( 180, 180, 360) Smooth grid: 5007253 G-vectors FFT dimensions: ( 180, 180, 360) Dynamical RAM for wfc: 5864.34 MB Dynamical RAM for wfc (w. buffer): 5864.34 MB Dynamical RAM for str. fact: 243.67 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 3772.66 MB Dynamical RAM for qrad: 2.15 MB Dynamical RAM for rho,v,vnew: 510.64 MB Dynamical RAM for rhoin: 170.21 MB Dynamical RAM for rho*nmix: 1299.58 MB Dynamical RAM for G-vectors: 342.79 MB Dynamical RAM for h,s,v(r/c): 17.26 MB Dynamical RAM for : 3.70 MB Dynamical RAM for wfcinit/wfcrot: 20810.17 MB Estimated static dynamical RAM per process > 11.40 GB Estimated max dynamical RAM per process > 32.99 GB Initial potential from superposition of free atoms starting charge 862.2078, renormalised to 1024.0000 Starting wfcs are 1088 atomic wfcs