! 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) = 12.1223623717840052 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6621618467424747 celldm(5) = -0.6621618467424747 celldm(6) = 0.3243236934849498 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 -0.01159556 0.01159556 0.50000000 1.0 -0.02319113 0.02319113 0.50000000 1.0 -0.03478669 0.03478669 0.50000000 1.0 -0.04638225 0.04638225 0.50000000 1.0 -0.05797782 0.05797782 0.50000000 1.0 -0.06957338 0.06957338 0.50000000 1.0 -0.08116895 0.08116895 0.50000000 1.0 -0.09276451 0.09276451 0.50000000 1.0 -0.10436007 0.10436007 0.50000000 1.0 -0.11595564 0.11595564 0.50000000 1.0 -0.12755120 0.12755120 0.50000000 1.0 -0.12755120 0.12755120 0.50000000 1.0 -0.13564791 0.13564791 0.49190329 1.0 -0.14374463 0.14374463 0.48380657 1.0 -0.15184134 0.15184134 0.47570986 1.0 -0.15993805 0.15993805 0.46761315 1.0 -0.16803477 0.16803477 0.45951643 1.0 -0.17613148 0.17613148 0.45141972 1.0 -0.18422819 0.18422819 0.44332301 1.0 -0.19232490 0.19232490 0.43522630 1.0 -0.20042162 0.20042162 0.42712958 1.0 -0.20851833 0.20851833 0.41903287 1.0 -0.21661504 0.21661504 0.41093616 1.0 -0.22471176 0.22471176 0.40283944 1.0 -0.23280847 0.23280847 0.39474273 1.0 -0.24090518 0.24090518 0.38664602 1.0 -0.24900190 0.24900190 0.37854930 1.0 -0.25709861 0.25709861 0.37045259 1.0 -0.26519532 0.26519532 0.36235588 1.0 -0.27329203 0.27329203 0.35425917 1.0 -0.28138875 0.28138875 0.34616245 1.0 -0.28948546 0.28948546 0.33806574 1.0 -0.29758217 0.29758217 0.32996903 1.0 -0.30567889 0.30567889 0.32187231 1.0 -0.31377560 0.31377560 0.31377560 1.0 -0.31377560 0.31377560 0.31377560 1.0 -0.30551835 0.30551835 0.30551835 1.0 -0.29726109 0.29726109 0.29726109 1.0 -0.28900384 0.28900384 0.28900384 1.0 -0.28074659 0.28074659 0.28074659 1.0 -0.27248934 0.27248934 0.27248934 1.0 -0.26423208 0.26423208 0.26423208 1.0 -0.25597483 0.25597483 0.25597483 1.0 -0.24771758 0.24771758 0.24771758 1.0 -0.23946033 0.23946033 0.23946033 1.0 -0.23120307 0.23120307 0.23120307 1.0 -0.22294582 0.22294582 0.22294582 1.0 -0.21468857 0.21468857 0.21468857 1.0 -0.20643132 0.20643132 0.20643132 1.0 -0.19817406 0.19817406 0.19817406 1.0 -0.18991681 0.18991681 0.18991681 1.0 -0.18165956 0.18165956 0.18165956 1.0 -0.17340231 0.17340231 0.17340231 1.0 -0.16514505 0.16514505 0.16514505 1.0 -0.15688780 0.15688780 0.15688780 1.0 -0.14863055 0.14863055 0.14863055 1.0 -0.14037329 0.14037329 0.14037329 1.0 -0.13211604 0.13211604 0.13211604 1.0 -0.12385879 0.12385879 0.12385879 1.0 -0.11560154 0.11560154 0.11560154 1.0 -0.10734428 0.10734428 0.10734428 1.0 -0.09908703 0.09908703 0.09908703 1.0 -0.09082978 0.09082978 0.09082978 1.0 -0.08257253 0.08257253 0.08257253 1.0 -0.07431527 0.07431527 0.07431527 1.0 -0.06605802 0.06605802 0.06605802 1.0 -0.05780077 0.05780077 0.05780077 1.0 -0.04954352 0.04954352 0.04954352 1.0 -0.04128626 0.04128626 0.04128626 1.0 -0.03302901 0.03302901 0.03302901 1.0 -0.02477176 0.02477176 0.02477176 1.0 -0.01651451 0.01651451 0.01651451 1.0 -0.00825725 0.00825725 0.00825725 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 0.49190329 0.50809671 -0.49190329 1.0 0.48380657 0.51619343 -0.48380657 1.0 0.47570986 0.52429014 -0.47570986 1.0 0.46761315 0.53238685 -0.46761315 1.0 0.45951643 0.54048357 -0.45951643 1.0 0.45141972 0.54858028 -0.45141972 1.0 0.44332301 0.55667699 -0.44332301 1.0 0.43522630 0.56477370 -0.43522630 1.0 0.42712958 0.57287042 -0.42712958 1.0 0.41903287 0.58096713 -0.41903287 1.0 0.41093616 0.58906384 -0.41093616 1.0 0.40283944 0.59716056 -0.40283944 1.0 0.39474273 0.60525727 -0.39474273 1.0 0.38664602 0.61335398 -0.38664602 1.0 0.37854930 0.62145070 -0.37854930 1.0 0.37045259 0.62954741 -0.37045259 1.0 0.36235588 0.63764412 -0.36235588 1.0 0.35425917 0.64574083 -0.35425917 1.0 0.34616245 0.65383755 -0.34616245 1.0 0.33806574 0.66193426 -0.33806574 1.0 0.32996903 0.67003097 -0.32996903 1.0 0.32187231 0.67812769 -0.32187231 1.0 0.31377560 0.68622440 -0.31377560 1.0 0.31377560 0.68622440 -0.31377560 1.0 0.29531821 0.67527002 -0.29531821 1.0 0.27686082 0.66431565 -0.27686082 1.0 0.25840344 0.65336127 -0.25840344 1.0 0.23994605 0.64240689 -0.23994605 1.0 0.22148866 0.63145252 -0.22148866 1.0 0.20303127 0.62049814 -0.20303127 1.0 0.18457388 0.60954376 -0.18457388 1.0 0.16611649 0.59858939 -0.16611649 1.0 0.14765911 0.58763501 -0.14765911 1.0 0.12920172 0.57668064 -0.12920172 1.0 0.11074433 0.56572626 -0.11074433 1.0 0.09228694 0.55477188 -0.09228694 1.0 0.07382955 0.54381751 -0.07382955 1.0 0.05537216 0.53286313 -0.05537216 1.0 0.03691478 0.52190875 -0.03691478 1.0 0.01845739 0.51095438 -0.01845739 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 0.23012888 1.0 0.27631579 0.27631579 0.21025777 1.0 0.28947368 0.28947368 0.19038665 1.0 0.30263158 0.30263158 0.17051554 1.0 0.31578947 0.31578947 0.15064442 1.0 0.32894737 0.32894737 0.13077331 1.0 0.34210526 0.34210526 0.11090219 1.0 0.35526316 0.35526316 0.09103107 1.0 0.36842105 0.36842105 0.07115996 1.0 0.38157895 0.38157895 0.05128884 1.0 0.39473684 0.39473684 0.03141773 1.0 0.40789474 0.40789474 0.01154661 1.0 0.42105263 0.42105263 -0.00832451 1.0 0.43421053 0.43421053 -0.02819562 1.0 0.44736842 0.44736842 -0.04806674 1.0 0.46052632 0.46052632 -0.06793785 1.0 0.47368421 0.47368421 -0.08780897 1.0 0.48684211 0.48684211 -0.10768008 1.0 0.50000000 0.50000000 -0.12755120 1.0 0.50000000 0.50000000 -0.12755120 1.0 0.50000000 0.50000000 -0.13919023 1.0 0.50000000 0.50000000 -0.15082925 1.0 0.50000000 0.50000000 -0.16246828 1.0 0.50000000 0.50000000 -0.17410730 1.0 0.50000000 0.50000000 -0.18574633 1.0 0.50000000 0.50000000 -0.19738535 1.0 0.50000000 0.50000000 -0.20902438 1.0 0.50000000 0.50000000 -0.22066340 1.0 0.50000000 0.50000000 -0.23230243 1.0 0.50000000 0.50000000 -0.24394145 1.0 0.50000000 0.50000000 -0.25558048 1.0 0.50000000 0.50000000 -0.26721950 1.0 0.50000000 0.50000000 -0.27885853 1.0 0.50000000 0.50000000 -0.29049755 1.0 0.50000000 0.50000000 -0.30213658 1.0 0.50000000 0.50000000 -0.31377560 1.0 0.50000000 0.50000000 -0.32541463 1.0 0.50000000 0.50000000 -0.33705365 1.0 0.50000000 0.50000000 -0.34869268 1.0 0.50000000 0.50000000 -0.36033170 1.0 0.50000000 0.50000000 -0.37197073 1.0 0.50000000 0.50000000 -0.38360975 1.0 0.50000000 0.50000000 -0.39524878 1.0 0.50000000 0.50000000 -0.40688780 1.0 0.50000000 0.50000000 -0.41852683 1.0 0.50000000 0.50000000 -0.43016585 1.0 0.50000000 0.50000000 -0.44180488 1.0 0.50000000 0.50000000 -0.45344390 1.0 0.50000000 0.50000000 -0.46508293 1.0 0.50000000 0.50000000 -0.47672195 1.0 0.50000000 0.50000000 -0.48836098 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