! Pwscf input file created with ciftopw.py ! Compound: ZnPS3 &control calculation = 'bands' prefix = 'ZnPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2841502252595589 celldm(2) = 1.0000000000000000 celldm(3) = 1.1314927034645013 celldm(4) = 0.1473549083293715 celldm(5) = 0.1473549083293715 celldm(6) = -0.4999356188439750 nat = 10 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00925966 0.00925966 0.00154387 1.0 0.01851931 0.01851931 0.00308774 1.0 0.02777897 0.02777897 0.00463162 1.0 0.03703863 0.03703863 0.00617549 1.0 0.04629828 0.04629828 0.00771936 1.0 0.05555794 0.05555794 0.00926323 1.0 0.06481760 0.06481760 0.01080710 1.0 0.07407725 0.07407725 0.01235097 1.0 0.08333691 0.08333691 0.01389485 1.0 0.09259657 0.09259657 0.01543872 1.0 0.10185622 0.10185622 0.01698259 1.0 0.11111588 0.11111588 0.01852646 1.0 0.12037554 0.12037554 0.02007033 1.0 0.12963519 0.12963519 0.02161421 1.0 0.13889485 0.13889485 0.02315808 1.0 0.14815451 0.14815451 0.02470195 1.0 0.15741416 0.15741416 0.02624582 1.0 0.16667382 0.16667382 0.02778969 1.0 0.17593348 0.17593348 0.02933357 1.0 0.18519313 0.18519313 0.03087744 1.0 0.19445279 0.19445279 0.03242131 1.0 0.20371245 0.20371245 0.03396518 1.0 0.21297210 0.21297210 0.03550905 1.0 0.22223176 0.22223176 0.03705292 1.0 0.23149142 0.23149142 0.03859680 1.0 0.24075107 0.24075107 0.04014067 1.0 0.25001073 0.25001073 0.04168454 1.0 0.25927039 0.25927039 0.04322841 1.0 0.26853004 0.26853004 0.04477228 1.0 0.27778970 0.27778970 0.04631616 1.0 0.28704936 0.28704936 0.04786003 1.0 0.29630901 0.29630901 0.04940390 1.0 0.30556867 0.30556867 0.05094777 1.0 0.31482833 0.31482833 0.05249164 1.0 0.32408798 0.32408798 0.05403551 1.0 0.33334764 0.33334764 0.05557939 1.0 0.33334764 0.33334764 0.05557939 1.0 0.33614367 0.33614367 0.07704920 1.0 0.33893969 0.33893969 0.09851902 1.0 0.34173572 0.34173572 0.11998884 1.0 0.34453175 0.34453175 0.14145866 1.0 0.34732777 0.34732777 0.16292848 1.0 0.35012380 0.35012380 0.18439830 1.0 0.35291982 0.35291982 0.20586811 1.0 0.35571585 0.35571585 0.22733793 1.0 0.35851188 0.35851188 0.24880775 1.0 0.36130790 0.36130790 0.27027757 1.0 0.36410393 0.36410393 0.29174739 1.0 0.36689995 0.36689995 0.31321720 1.0 0.36969598 0.36969598 0.33468702 1.0 0.37249201 0.37249201 0.35615684 1.0 0.37528803 0.37528803 0.37762666 1.0 0.37808406 0.37808406 0.39909648 1.0 0.38088008 0.38088008 0.42056630 1.0 0.38088008 0.38088008 0.42056630 1.0 0.37612684 0.37612684 0.43406760 1.0 0.37137360 0.37137360 0.44756891 1.0 0.36662035 0.36662035 0.46107022 1.0 0.36186711 0.36186711 0.47457153 1.0 0.35711386 0.35711386 0.48807284 1.0 0.35236062 0.35236062 0.50157415 1.0 0.34760737 0.34760737 0.51507546 1.0 0.34285413 0.34285413 0.52857677 1.0 0.33810089 0.33810089 0.54207808 1.0 0.33334764 0.33334764 0.55557939 1.0 0.32859440 0.32859440 0.56908070 1.0 0.32384115 0.32384115 0.58258200 1.0 0.31908791 0.31908791 0.59608331 1.0 0.31433466 0.31433466 0.60958462 1.0 0.30958142 0.30958142 0.62308593 1.0 0.30482818 0.30482818 0.63658724 1.0 0.30007493 0.30007493 0.65008855 1.0 0.29532169 0.29532169 0.66358986 1.0 0.29056844 0.29056844 0.67709117 1.0 0.28581520 0.28581520 0.69059248 1.0 0.28581520 0.28581520 0.69059248 1.0 0.27659535 0.27659535 0.68444433 1.0 0.26737551 0.26737551 0.67829619 1.0 0.25815566 0.25815566 0.67214804 1.0 0.24893582 0.24893582 0.66599990 1.0 0.23971597 0.23971597 0.65985176 1.0 0.23049613 0.23049613 0.65370361 1.0 0.22127628 0.22127628 0.64755547 1.0 0.21205644 0.21205644 0.64140732 1.0 0.20283659 0.20283659 0.63525918 1.0 0.19361675 0.19361675 0.62911103 1.0 0.18439690 0.18439690 0.62296289 1.0 0.17517706 0.17517706 0.61681474 1.0 0.16595721 0.16595721 0.61066660 1.0 0.15673737 0.15673737 0.60451846 1.0 0.14751752 0.14751752 0.59837031 1.0 0.13829768 0.13829768 0.59222217 1.0 0.12907783 0.12907783 0.58607402 1.0 0.11985799 0.11985799 0.57992588 1.0 0.11063814 0.11063814 0.57377773 1.0 0.10141830 0.10141830 0.56762959 1.0 0.09219845 0.09219845 0.56148144 1.0 0.08297861 0.08297861 0.55533330 1.0 0.07375876 0.07375876 0.54918516 1.0 0.06453892 0.06453892 0.54303701 1.0 0.05531907 0.05531907 0.53688887 1.0 0.04609923 0.04609923 0.53074072 1.0 0.03687938 0.03687938 0.52459258 1.0 0.02765954 0.02765954 0.51844443 1.0 0.01843969 0.01843969 0.51229629 1.0 0.00921985 0.00921985 0.50614814 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01612903 -0.01612903 0.50000000 1.0 0.03225806 -0.03225806 0.50000000 1.0 0.04838710 -0.04838710 0.50000000 1.0 0.06451613 -0.06451613 0.50000000 1.0 0.08064516 -0.08064516 0.50000000 1.0 0.09677419 -0.09677419 0.50000000 1.0 0.11290323 -0.11290323 0.50000000 1.0 0.12903226 -0.12903226 0.50000000 1.0 0.14516129 -0.14516129 0.50000000 1.0 0.16129032 -0.16129032 0.50000000 1.0 0.17741935 -0.17741935 0.50000000 1.0 0.19354839 -0.19354839 0.50000000 1.0 0.20967742 -0.20967742 0.50000000 1.0 0.22580645 -0.22580645 0.50000000 1.0 0.24193548 -0.24193548 0.50000000 1.0 0.25806452 -0.25806452 0.50000000 1.0 0.27419355 -0.27419355 0.50000000 1.0 0.29032258 -0.29032258 0.50000000 1.0 0.30645161 -0.30645161 0.50000000 1.0 0.32258065 -0.32258065 0.50000000 1.0 0.33870968 -0.33870968 0.50000000 1.0 0.35483871 -0.35483871 0.50000000 1.0 0.37096774 -0.37096774 0.50000000 1.0 0.38709677 -0.38709677 0.50000000 1.0 0.40322581 -0.40322581 0.50000000 1.0 0.41935484 -0.41935484 0.50000000 1.0 0.43548387 -0.43548387 0.50000000 1.0 0.45161290 -0.45161290 0.50000000 1.0 0.46774194 -0.46774194 0.50000000 1.0 0.48387097 -0.48387097 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50916307 -0.49083693 0.50611028 1.0 0.51832614 -0.48167386 0.51222057 1.0 0.52748921 -0.47251079 0.51833085 1.0 0.53665228 -0.46334772 0.52444114 1.0 0.54581535 -0.45418465 0.53055142 1.0 0.55497842 -0.44502158 0.53666171 1.0 0.56414149 -0.43585851 0.54277199 1.0 0.57330456 -0.42669544 0.54888228 1.0 0.58246763 -0.41753237 0.55499256 1.0 0.59163070 -0.40836930 0.56110285 1.0 0.60079378 -0.39920622 0.56721313 1.0 0.60995685 -0.39004315 0.57332342 1.0 0.61911992 -0.38088008 0.57943370 1.0 0.71418480 -0.28581520 0.30940752 1.0 0.71138878 -0.28861122 0.28793770 1.0 0.70859275 -0.29140725 0.26646789 1.0 0.70579672 -0.29420328 0.24499807 1.0 0.70300070 -0.29699930 0.22352825 1.0 0.70020467 -0.29979533 0.20205843 1.0 0.69740865 -0.30259135 0.18058861 1.0 0.69461262 -0.30538738 0.15911879 1.0 0.69181659 -0.30818341 0.13764898 1.0 0.68902057 -0.31097943 0.11617916 1.0 0.68622454 -0.31377546 0.09470934 1.0 0.68342852 -0.31657148 0.07323952 1.0 0.68063249 -0.31936751 0.05176970 1.0 0.67783646 -0.32216354 0.03029989 1.0 0.67504044 -0.32495956 0.00883007 1.0 0.67224441 -0.32775559 -0.01263975 1.0 0.66944839 -0.33055161 -0.03410957 1.0 0.66665236 -0.33334764 -0.05557939 1.0 0.66665236 -0.33334764 -0.05557939 1.0 0.65831974 -0.34168026 -0.05280042 1.0 0.64998712 -0.35001288 -0.05002145 1.0 0.64165451 -0.35834549 -0.04724248 1.0 0.63332189 -0.36667811 -0.04446351 1.0 0.62498927 -0.37501073 -0.04168454 1.0 0.61665665 -0.38334335 -0.03890557 1.0 0.60832403 -0.39167597 -0.03612660 1.0 0.59999142 -0.40000858 -0.03334763 1.0 0.59165880 -0.40834120 -0.03056866 1.0 0.58332618 -0.41667382 -0.02778969 1.0 0.57499356 -0.42500644 -0.02501072 1.0 0.56666094 -0.43333906 -0.02223175 1.0 0.55832833 -0.44167167 -0.01945279 1.0 0.54999571 -0.45000429 -0.01667382 1.0 0.54166309 -0.45833691 -0.01389485 1.0 0.53333047 -0.46666953 -0.01111588 1.0 0.52499785 -0.47500215 -0.00833691 1.0 0.51666524 -0.48333476 -0.00555794 1.0 0.50833262 -0.49166738 -0.00277897 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48387097 -0.48387097 -0.00000000 1.0 0.46774194 -0.46774194 -0.00000000 1.0 0.45161290 -0.45161290 -0.00000000 1.0 0.43548387 -0.43548387 -0.00000000 1.0 0.41935484 -0.41935484 -0.00000000 1.0 0.40322581 -0.40322581 -0.00000000 1.0 0.38709677 -0.38709677 -0.00000000 1.0 0.37096774 -0.37096774 -0.00000000 1.0 0.35483871 -0.35483871 -0.00000000 1.0 0.33870968 -0.33870968 -0.00000000 1.0 0.32258065 -0.32258065 -0.00000000 1.0 0.30645161 -0.30645161 -0.00000000 1.0 0.29032258 -0.29032258 -0.00000000 1.0 0.27419355 -0.27419355 -0.00000000 1.0 0.25806452 -0.25806452 -0.00000000 1.0 0.24193548 -0.24193548 -0.00000000 1.0 0.22580645 -0.22580645 -0.00000000 1.0 0.20967742 -0.20967742 -0.00000000 1.0 0.19354839 -0.19354839 -0.00000000 1.0 0.17741935 -0.17741935 -0.00000000 1.0 0.16129032 -0.16129032 -0.00000000 1.0 0.14516129 -0.14516129 -0.00000000 1.0 0.12903226 -0.12903226 -0.00000000 1.0 0.11290323 -0.11290323 -0.00000000 1.0 0.09677419 -0.09677419 -0.00000000 1.0 0.08064516 -0.08064516 -0.00000000 1.0 0.06451613 -0.06451613 -0.00000000 1.0 0.04838710 -0.04838710 -0.00000000 1.0 0.03225806 -0.03225806 -0.00000000 1.0 0.01612903 -0.01612903 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20312500 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 -0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 -0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35937500 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39062500 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.42187500 0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 0.00000000 0.47142857 1.0 0.45714286 0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 0.00000000 0.25714286 1.0 0.24285714 0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.12857143 -0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08571429 -0.00000000 0.08571429 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 0.00000000 0.02857143 1.0 0.01428571 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0