! Pwscf input file created with pymatgen.py ! Compound: Zn(GaS2)2 &control calculation = 'bands' prefix = 'ZnxGaS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1231390935063512 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6620770008935284 celldm(5) = -0.6620770008935284 celldm(6) = 0.3241540017870571 nat = 7 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-08 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01162791 1.0 0.00000000 -0.00000000 0.02325581 1.0 0.00000000 -0.00000000 0.03488372 1.0 0.00000000 -0.00000000 0.04651163 1.0 0.00000000 -0.00000000 0.05813953 1.0 0.00000000 -0.00000000 0.06976744 1.0 0.00000000 -0.00000000 0.08139535 1.0 0.00000000 -0.00000000 0.09302326 1.0 0.00000000 -0.00000000 0.10465116 1.0 0.00000000 -0.00000000 0.11627907 1.0 0.00000000 -0.00000000 0.12790698 1.0 0.00000000 -0.00000000 0.13953488 1.0 0.00000000 -0.00000000 0.15116279 1.0 0.00000000 -0.00000000 0.16279070 1.0 0.00000000 -0.00000000 0.17441860 1.0 0.00000000 -0.00000000 0.18604651 1.0 0.00000000 -0.00000000 0.19767442 1.0 0.00000000 -0.00000000 0.20930233 1.0 0.00000000 -0.00000000 0.22093023 1.0 0.00000000 -0.00000000 0.23255814 1.0 0.00000000 -0.00000000 0.24418605 1.0 0.00000000 -0.00000000 0.25581395 1.0 0.00000000 -0.00000000 0.26744186 1.0 0.00000000 -0.00000000 0.27906977 1.0 0.00000000 -0.00000000 0.29069767 1.0 0.00000000 -0.00000000 0.30232558 1.0 0.00000000 -0.00000000 0.31395349 1.0 0.00000000 -0.00000000 0.32558140 1.0 0.00000000 -0.00000000 0.33720930 1.0 0.00000000 -0.00000000 0.34883721 1.0 0.00000000 -0.00000000 0.36046512 1.0 0.00000000 -0.00000000 0.37209302 1.0 0.00000000 0.00000000 0.38372093 1.0 0.00000000 -0.00000000 0.39534884 1.0 0.00000000 -0.00000000 0.40697674 1.0 0.00000000 -0.00000000 0.41860465 1.0 0.00000000 -0.00000000 0.43023256 1.0 0.00000000 -0.00000000 0.44186047 1.0 0.00000000 -0.00000000 0.45348837 1.0 0.00000000 -0.00000000 0.46511628 1.0 0.00000000 -0.00000000 0.47674419 1.0 0.00000000 -0.00000000 0.48837209 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01159996 0.01159996 0.50000000 1.0 -0.02319992 0.02319992 0.50000000 1.0 -0.03479989 0.03479989 0.50000000 1.0 -0.04639985 0.04639985 0.50000000 1.0 -0.05799981 0.05799981 0.50000000 1.0 -0.06959977 0.06959977 0.50000000 1.0 -0.08119974 0.08119974 0.50000000 1.0 -0.09279970 0.09279970 0.50000000 1.0 -0.10439966 0.10439966 0.50000000 1.0 -0.11599962 0.11599962 0.50000000 1.0 -0.12759958 0.12759958 0.50000000 1.0 -0.12759958 0.12759958 0.50000000 1.0 -0.13569525 0.13569525 0.49190434 1.0 -0.14379091 0.14379091 0.48380868 1.0 -0.15188657 0.15188657 0.47571302 1.0 -0.15998223 0.15998223 0.46761736 1.0 -0.16807789 0.16807789 0.45952169 1.0 -0.17617355 0.17617355 0.45142603 1.0 -0.18426921 0.18426921 0.44333037 1.0 -0.19236487 0.19236487 0.43523471 1.0 -0.20046053 0.20046053 0.42713905 1.0 -0.20855620 0.20855620 0.41904339 1.0 -0.21665186 0.21665186 0.41094773 1.0 -0.22474752 0.22474752 0.40285207 1.0 -0.23284318 0.23284318 0.39475640 1.0 -0.24093884 0.24093884 0.38666074 1.0 -0.24903450 0.24903450 0.37856508 1.0 -0.25713016 0.25713016 0.37046942 1.0 -0.26522582 0.26522582 0.36237376 1.0 -0.27332149 0.27332149 0.35427810 1.0 -0.28141715 0.28141715 0.34618244 1.0 -0.28951281 0.28951281 0.33808678 1.0 -0.29760847 0.29760847 0.32999111 1.0 -0.30570413 0.30570413 0.32189545 1.0 -0.31379979 0.31379979 0.31379979 1.0 -0.31379979 0.31379979 0.31379979 1.0 -0.30554190 0.30554190 0.30554190 1.0 -0.29728401 0.29728401 0.29728401 1.0 -0.28902612 0.28902612 0.28902612 1.0 -0.28076823 0.28076823 0.28076823 1.0 -0.27251035 0.27251035 0.27251035 1.0 -0.26425246 0.26425246 0.26425246 1.0 -0.25599457 0.25599457 0.25599457 1.0 -0.24773668 0.24773668 0.24773668 1.0 -0.23947879 0.23947879 0.23947879 1.0 -0.23122090 0.23122090 0.23122090 1.0 -0.22296301 0.22296301 0.22296301 1.0 -0.21470512 0.21470512 0.21470512 1.0 -0.20644723 0.20644723 0.20644723 1.0 -0.19818934 0.19818934 0.19818934 1.0 -0.18993145 0.18993145 0.18993145 1.0 -0.18167356 0.18167356 0.18167356 1.0 -0.17341567 0.17341567 0.17341567 1.0 -0.16515779 0.16515779 0.16515779 1.0 -0.15689990 0.15689990 0.15689990 1.0 -0.14864201 0.14864201 0.14864201 1.0 -0.14038412 0.14038412 0.14038412 1.0 -0.13212623 0.13212623 0.13212623 1.0 -0.12386834 0.12386834 0.12386834 1.0 -0.11561045 0.11561045 0.11561045 1.0 -0.10735256 0.10735256 0.10735256 1.0 -0.09909467 0.09909467 0.09909467 1.0 -0.09083678 0.09083678 0.09083678 1.0 -0.08257889 0.08257889 0.08257889 1.0 -0.07432100 0.07432100 0.07432100 1.0 -0.06606311 0.06606311 0.06606311 1.0 -0.05780522 0.05780522 0.05780522 1.0 -0.04954734 0.04954734 0.04954734 1.0 -0.04128945 0.04128945 0.04128945 1.0 -0.03303156 0.03303156 0.03303156 1.0 -0.02477367 0.02477367 0.02477367 1.0 -0.01651578 0.01651578 0.01651578 1.0 -0.00825789 0.00825789 0.00825789 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49190434 0.50809566 -0.49190434 1.0 0.48380868 0.51619132 -0.48380868 1.0 0.47571302 0.52428698 -0.47571302 1.0 0.46761736 0.53238264 -0.46761736 1.0 0.45952169 0.54047831 -0.45952169 1.0 0.45142603 0.54857397 -0.45142603 1.0 0.44333037 0.55666963 -0.44333037 1.0 0.43523471 0.56476529 -0.43523471 1.0 0.42713905 0.57286095 -0.42713905 1.0 0.41904339 0.58095661 -0.41904339 1.0 0.41094773 0.58905227 -0.41094773 1.0 0.40285207 0.59714793 -0.40285207 1.0 0.39475640 0.60524360 -0.39475640 1.0 0.38666074 0.61333926 -0.38666074 1.0 0.37856508 0.62143492 -0.37856508 1.0 0.37046942 0.62953058 -0.37046942 1.0 0.36237376 0.63762624 -0.36237376 1.0 0.35427810 0.64572190 -0.35427810 1.0 0.34618244 0.65381756 -0.34618244 1.0 0.33808678 0.66191322 -0.33808678 1.0 0.32999111 0.67000889 -0.32999111 1.0 0.32189545 0.67810455 -0.32189545 1.0 0.31379979 0.68620021 -0.31379979 1.0 0.31379979 0.68620021 -0.31379979 1.0 0.29534098 0.67524725 -0.29534098 1.0 0.27688217 0.66429430 -0.27688217 1.0 0.25842336 0.65334135 -0.25842336 1.0 0.23996455 0.64238839 -0.23996455 1.0 0.22150574 0.63143544 -0.22150574 1.0 0.20304692 0.62048249 -0.20304692 1.0 0.18458811 0.60952953 -0.18458811 1.0 0.16612930 0.59857658 -0.16612930 1.0 0.14767049 0.58762363 -0.14767049 1.0 0.12921168 0.57667067 -0.12921168 1.0 0.11075287 0.56571772 -0.11075287 1.0 0.09229406 0.55476477 -0.09229406 1.0 0.07383525 0.54381181 -0.07383525 1.0 0.05537643 0.53285886 -0.05537643 1.0 0.03691762 0.52190591 -0.03691762 1.0 0.01845881 0.51095295 -0.01845881 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00833333 0.49166667 0.00833333 1.0 0.01666667 0.48333333 0.01666667 1.0 0.02500000 0.47500000 0.02500000 1.0 0.03333333 0.46666667 0.03333333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05833333 0.44166667 0.05833333 1.0 0.06666667 0.43333333 0.06666667 1.0 0.07500000 0.42500000 0.07500000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09166667 0.40833333 0.09166667 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10833333 0.39166667 0.10833333 1.0 0.11666667 0.38333333 0.11666667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13333333 0.36666667 0.13333333 1.0 0.14166667 0.35833333 0.14166667 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15833333 0.34166667 0.15833333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17500000 0.32500000 0.17500000 1.0 0.18333333 0.31666667 0.18333333 1.0 0.19166667 0.30833333 0.19166667 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21666667 0.28333333 0.21666667 1.0 0.22500000 0.27500000 0.22500000 1.0 0.23333333 0.26666667 0.23333333 1.0 0.24166667 0.25833333 0.24166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.23012634 1.0 0.27631579 0.27631579 0.21025268 1.0 0.28947368 0.28947368 0.19037901 1.0 0.30263158 0.30263158 0.17050535 1.0 0.31578947 0.31578947 0.15063169 1.0 0.32894737 0.32894737 0.13075803 1.0 0.34210526 0.34210526 0.11088436 1.0 0.35526316 0.35526316 0.09101070 1.0 0.36842105 0.36842105 0.07113704 1.0 0.38157895 0.38157895 0.05126338 1.0 0.39473684 0.39473684 0.03138971 1.0 0.40789474 0.40789474 0.01151605 1.0 0.42105263 0.42105263 -0.00835761 1.0 0.43421053 0.43421053 -0.02823127 1.0 0.44736842 0.44736842 -0.04810493 1.0 0.46052632 0.46052632 -0.06797860 1.0 0.47368421 0.47368421 -0.08785226 1.0 0.48684211 0.48684211 -0.10772592 1.0 0.50000000 0.50000000 -0.12759958 1.0 0.50000000 0.50000000 -0.12759958 1.0 0.50000000 0.50000000 -0.13923710 1.0 0.50000000 0.50000000 -0.15087461 1.0 0.50000000 0.50000000 -0.16251212 1.0 0.50000000 0.50000000 -0.17414964 1.0 0.50000000 0.50000000 -0.18578715 1.0 0.50000000 0.50000000 -0.19742466 1.0 0.50000000 0.50000000 -0.20906217 1.0 0.50000000 0.50000000 -0.22069969 1.0 0.50000000 0.50000000 -0.23233720 1.0 0.50000000 0.50000000 -0.24397471 1.0 0.50000000 0.50000000 -0.25561223 1.0 0.50000000 0.50000000 -0.26724974 1.0 0.50000000 0.50000000 -0.27888725 1.0 0.50000000 0.50000000 -0.29052477 1.0 0.50000000 0.50000000 -0.30216228 1.0 0.50000000 0.50000000 -0.31379979 1.0 0.50000000 0.50000000 -0.32543730 1.0 0.50000000 0.50000000 -0.33707482 1.0 0.50000000 0.50000000 -0.34871233 1.0 0.50000000 0.50000000 -0.36034984 1.0 0.50000000 0.50000000 -0.37198736 1.0 0.50000000 0.50000000 -0.38362487 1.0 0.50000000 0.50000000 -0.39526238 1.0 0.50000000 0.50000000 -0.40689990 1.0 0.50000000 0.50000000 -0.41853741 1.0 0.50000000 0.50000000 -0.43017492 1.0 0.50000000 0.50000000 -0.44181243 1.0 0.50000000 0.50000000 -0.45344995 1.0 0.50000000 0.50000000 -0.46508746 1.0 0.50000000 0.50000000 -0.47672497 1.0 0.50000000 0.50000000 -0.48836249 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0