! Pwscf input file created with ciftopw.py ! Compound: HfCu2Te3 &control calculation = 'bands' prefix = 'HfCu2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4556963815128299 celldm(2) = 1.0000000000000000 celldm(3) = 0.7008879286161884 celldm(4) = 0.1222010125980293 celldm(5) = 0.1222010125980293 celldm(6) = 0.9224750304405579 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.28125000 0.28125000 -0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50384102 0.50384102 0.02203027 1.0 0.50768203 0.50768203 0.04406054 1.0 0.51152305 0.51152305 0.06609081 1.0 0.51536406 0.51536406 0.08812107 1.0 0.51920508 0.51920508 0.11015134 1.0 0.52304609 0.52304609 0.13218161 1.0 0.52688711 0.52688711 0.15421188 1.0 0.53072812 0.53072812 0.17624215 1.0 0.53456914 0.53456914 0.19827242 1.0 0.53841015 0.53841015 0.22030268 1.0 0.54225117 0.54225117 0.24233295 1.0 0.54609218 0.54609218 0.26436322 1.0 0.54993320 0.54993320 0.28639349 1.0 0.55377421 0.55377421 0.30842376 1.0 0.55761523 0.55761523 0.33045403 1.0 0.56145624 0.56145624 0.35248429 1.0 0.56529726 0.56529726 0.37451456 1.0 0.56913827 0.56913827 0.39654483 1.0 0.57297929 0.57297929 0.41857510 1.0 0.57682030 0.57682030 0.44060537 1.0 0.58066132 0.58066132 0.46263564 1.0 0.58066132 0.58066132 0.46263564 1.0 0.56049599 0.56049599 0.47197673 1.0 0.54033066 0.54033066 0.48131782 1.0 0.52016533 0.52016533 0.49065891 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50640343 0.49359657 0.50000000 1.0 0.51280686 0.48719314 0.50000000 1.0 0.51921030 0.48078970 0.50000000 1.0 0.52561373 0.47438627 0.50000000 1.0 0.53201716 0.46798284 0.50000000 1.0 0.53842059 0.46157941 0.50000000 1.0 0.54482402 0.45517598 0.50000000 1.0 0.55122745 0.44877255 0.50000000 1.0 0.55763089 0.44236911 0.50000000 1.0 0.56403432 0.43596568 0.50000000 1.0 0.57043775 0.42956225 0.50000000 1.0 0.57684118 0.42315882 0.50000000 1.0 0.58324461 0.41675539 0.50000000 1.0 0.58964804 0.41035196 0.50000000 1.0 0.59605148 0.40394852 0.50000000 1.0 0.60245491 0.39754509 0.50000000 1.0 0.60885834 0.39114166 0.50000000 1.0 0.61526177 0.38473823 0.50000000 1.0 0.62166520 0.37833480 0.50000000 1.0 0.62806863 0.37193137 0.50000000 1.0 0.63447207 0.36552793 0.50000000 1.0 0.64087550 0.35912450 0.50000000 1.0 0.64727893 0.35272107 0.50000000 1.0 0.65368236 0.34631764 0.50000000 1.0 0.66008579 0.33991421 0.50000000 1.0 0.66648922 0.33351078 0.50000000 1.0 0.67289266 0.32710734 0.50000000 1.0 0.67929609 0.32070391 0.50000000 1.0 0.68569952 0.31430048 0.50000000 1.0 0.69210295 0.30789705 0.50000000 1.0 0.69850638 0.30149362 0.50000000 1.0 0.70490981 0.29509019 0.50000000 1.0 0.71131325 0.28868675 0.50000000 1.0 0.71771668 0.28228332 0.50000000 1.0 0.72412011 0.27587989 0.50000000 1.0 0.73052354 0.26947646 0.50000000 1.0 0.73692697 0.26307303 0.50000000 1.0 0.74333040 0.25666960 0.50000000 1.0 0.25666960 -0.25666960 0.50000000 1.0 0.25025286 -0.25025286 0.50000000 1.0 0.24383612 -0.24383612 0.50000000 1.0 0.23741938 -0.23741938 0.50000000 1.0 0.23100264 -0.23100264 0.50000000 1.0 0.22458590 -0.22458590 0.50000000 1.0 0.21816916 -0.21816916 0.50000000 1.0 0.21175242 -0.21175242 0.50000000 1.0 0.20533568 -0.20533568 0.50000000 1.0 0.19891894 -0.19891894 0.50000000 1.0 0.19250220 -0.19250220 0.50000000 1.0 0.18608546 -0.18608546 0.50000000 1.0 0.17966872 -0.17966872 0.50000000 1.0 0.17325198 -0.17325198 0.50000000 1.0 0.16683524 -0.16683524 0.50000000 1.0 0.16041850 -0.16041850 0.50000000 1.0 0.15400176 -0.15400176 0.50000000 1.0 0.14758502 -0.14758502 0.50000000 1.0 0.14116828 -0.14116828 0.50000000 1.0 0.13475154 -0.13475154 0.50000000 1.0 0.12833480 -0.12833480 0.50000000 1.0 0.12191806 -0.12191806 0.50000000 1.0 0.11550132 -0.11550132 0.50000000 1.0 0.10908458 -0.10908458 0.50000000 1.0 0.10266784 -0.10266784 0.50000000 1.0 0.09625110 -0.09625110 0.50000000 1.0 0.08983436 -0.08983436 0.50000000 1.0 0.08341762 -0.08341762 0.50000000 1.0 0.07700088 -0.07700088 0.50000000 1.0 0.07058414 -0.07058414 0.50000000 1.0 0.06416740 -0.06416740 0.50000000 1.0 0.05775066 -0.05775066 0.50000000 1.0 0.05133392 -0.05133392 0.50000000 1.0 0.04491718 -0.04491718 0.50000000 1.0 0.03850044 -0.03850044 0.50000000 1.0 0.03208370 -0.03208370 0.50000000 1.0 0.02566696 -0.02566696 0.50000000 1.0 0.01925022 -0.01925022 0.50000000 1.0 0.01283348 -0.01283348 0.50000000 1.0 0.00641674 -0.00641674 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02995276 0.02995276 0.50266888 1.0 0.05990553 0.05990553 0.50533777 1.0 0.08985829 0.08985829 0.50800665 1.0 0.11981105 0.11981105 0.51067553 1.0 0.14976382 0.14976382 0.51334442 1.0 0.17971658 0.17971658 0.51601330 1.0 0.20966934 0.20966934 0.51868218 1.0 0.23962210 0.23962210 0.52135107 1.0 0.26957487 0.26957487 0.52401995 1.0 0.29952763 0.29952763 0.52668883 1.0 0.32948039 0.32948039 0.52935771 1.0 0.35943316 0.35943316 0.53202660 1.0 0.38938592 0.38938592 0.53469548 1.0 0.41933868 0.41933868 0.53736436 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50630946 0.49369054 0.00000000 1.0 0.51261892 0.48738108 0.00000000 1.0 0.51892838 0.48107162 0.00000000 1.0 0.52523784 0.47476216 0.00000000 1.0 0.53154730 0.46845270 0.00000000 1.0 0.53785676 0.46214324 0.00000000 1.0 0.54416623 0.45583377 0.00000000 1.0 0.55047569 0.44952431 0.00000000 1.0 0.55678515 0.44321485 0.00000000 1.0 0.56309461 0.43690539 0.00000000 1.0 0.56940407 0.43059593 0.00000000 1.0 0.57571353 0.42428647 0.00000000 1.0 0.58202299 0.41797701 0.00000000 1.0 0.58833245 0.41166755 0.00000000 1.0 0.59464191 0.40535809 0.00000000 1.0 0.60095137 0.39904863 0.00000000 1.0 0.60726083 0.39273917 0.00000000 1.0 0.61357029 0.38642971 0.00000000 1.0 0.61987975 0.38012025 0.00000000 1.0 0.62618922 0.37381078 0.00000000 1.0 0.63249868 0.36750132 0.00000000 1.0 0.63880814 0.36119186 0.00000000 1.0 0.64511760 0.35488240 0.00000000 1.0 0.65142706 0.34857294 0.00000000 1.0 0.65773652 0.34226348 0.00000000 1.0 0.66404598 0.33595402 0.00000000 1.0 0.67035544 0.32964456 0.00000000 1.0 0.67666490 0.32333510 0.00000000 1.0 0.68297436 0.31702564 0.00000000 1.0 0.68928382 0.31071618 0.00000000 1.0 0.69559328 0.30440672 0.00000000 1.0 0.70190275 0.29809725 0.00000000 1.0 0.70821221 0.29178779 0.00000000 1.0 0.71452167 0.28547833 0.00000000 1.0 0.72083113 0.27916887 0.00000000 1.0 0.72714059 0.27285941 0.00000000 1.0 0.73345005 0.26654995 0.00000000 1.0 0.73975951 0.26024049 0.00000000 1.0 0.26024049 -0.26024049 0.00000000 1.0 0.25389316 -0.25389316 0.00000000 1.0 0.24754583 -0.24754583 0.00000000 1.0 0.24119850 -0.24119850 0.00000000 1.0 0.23485117 -0.23485117 0.00000000 1.0 0.22850385 -0.22850385 0.00000000 1.0 0.22215652 -0.22215652 0.00000000 1.0 0.21580919 -0.21580919 0.00000000 1.0 0.20946186 -0.20946186 0.00000000 1.0 0.20311453 -0.20311453 0.00000000 1.0 0.19676720 -0.19676720 0.00000000 1.0 0.19041987 -0.19041987 0.00000000 1.0 0.18407254 -0.18407254 0.00000000 1.0 0.17772521 -0.17772521 0.00000000 1.0 0.17137788 -0.17137788 0.00000000 1.0 0.16503055 -0.16503055 0.00000000 1.0 0.15868323 -0.15868323 0.00000000 1.0 0.15233590 -0.15233590 0.00000000 1.0 0.14598857 -0.14598857 0.00000000 1.0 0.13964124 -0.13964124 0.00000000 1.0 0.13329391 -0.13329391 0.00000000 1.0 0.12694658 -0.12694658 0.00000000 1.0 0.12059925 -0.12059925 0.00000000 1.0 0.11425192 -0.11425192 0.00000000 1.0 0.10790459 -0.10790459 0.00000000 1.0 0.10155726 -0.10155726 0.00000000 1.0 0.09520994 -0.09520994 0.00000000 1.0 0.08886261 -0.08886261 0.00000000 1.0 0.08251528 -0.08251528 0.00000000 1.0 0.07616795 -0.07616795 0.00000000 1.0 0.06982062 -0.06982062 0.00000000 1.0 0.06347329 -0.06347329 0.00000000 1.0 0.05712596 -0.05712596 0.00000000 1.0 0.05077863 -0.05077863 0.00000000 1.0 0.04443130 -0.04443130 0.00000000 1.0 0.03808397 -0.03808397 0.00000000 1.0 0.03173665 -0.03173665 0.00000000 1.0 0.02538932 -0.02538932 0.00000000 1.0 0.01904199 -0.01904199 0.00000000 1.0 0.01269466 -0.01269466 0.00000000 1.0 0.00634733 -0.00634733 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 -0.00000000 0.00000000 1.0 0.02500000 -0.00000000 0.00000000 1.0 0.03750000 0.00000000 -0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 -0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11250000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 -0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21250000 -0.00000000 -0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41250000 -0.00000000 -0.00000000 1.0 0.42500000 -0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46250000 0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48888889 0.00000000 0.48888889 1.0 0.47777778 0.00000000 0.47777778 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45555556 -0.00000000 0.45555556 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43333333 -0.00000000 0.43333333 1.0 0.42222222 0.00000000 0.42222222 1.0 0.41111111 0.00000000 0.41111111 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37777778 0.00000000 0.37777778 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35555556 0.00000000 0.35555556 1.0 0.34444444 -0.00000000 0.34444444 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.32222222 0.00000000 0.32222222 1.0 0.31111111 0.00000000 0.31111111 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28888889 0.00000000 0.28888889 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25555556 0.00000000 0.25555556 1.0 0.24444444 -0.00000000 0.24444444 1.0 0.23333333 0.00000000 0.23333333 1.0 0.22222222 0.00000000 0.22222222 1.0 0.21111111 0.00000000 0.21111111 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18888889 -0.00000000 0.18888889 1.0 0.17777778 0.00000000 0.17777778 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15555556 -0.00000000 0.15555556 1.0 0.14444444 -0.00000000 0.14444444 1.0 0.13333333 0.00000000 0.13333333 1.0 0.12222222 0.00000000 0.12222222 1.0 0.11111111 0.00000000 0.11111111 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08888889 0.00000000 0.08888889 1.0 0.07777778 0.00000000 0.07777778 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05555556 0.00000000 0.05555556 1.0 0.04444444 0.00000000 0.04444444 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.02222222 0.00000000 0.02222222 1.0 0.01111111 -0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0