! Pwscf input file created with ciftopw.py ! Compound: V2CrS4 &control calculation = 'bands' prefix = 'V2CrS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2683610570375912 celldm(2) = 1.0000000000000000 celldm(3) = 0.9072512639188374 celldm(4) = 0.4234060120355075 celldm(5) = 0.4234060120355075 celldm(6) = 0.8684523647113673 nat = 7 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 646.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 386 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.12500000 0.12500000 -0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16071429 0.16071429 0.00000000 1.0 0.17857143 0.17857143 0.00000000 1.0 0.19642857 0.19642857 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23214286 0.23214286 -0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26785714 0.26785714 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30357143 0.30357143 0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.33928571 0.33928571 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39285714 0.39285714 0.00000000 1.0 0.41071429 0.41071429 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.44642857 0.44642857 -0.00000000 1.0 0.46428571 0.46428571 -0.00000000 1.0 0.48214286 0.48214286 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50850126 0.50850126 0.01821604 1.0 0.51700252 0.51700252 0.03643208 1.0 0.52550379 0.52550379 0.05464812 1.0 0.53400505 0.53400505 0.07286416 1.0 0.54250631 0.54250631 0.09108020 1.0 0.55100757 0.55100757 0.10929624 1.0 0.55950883 0.55950883 0.12751228 1.0 0.56801010 0.56801010 0.14572832 1.0 0.57651136 0.57651136 0.16394436 1.0 0.58501262 0.58501262 0.18216040 1.0 0.59351388 0.59351388 0.20037644 1.0 0.60201514 0.60201514 0.21859248 1.0 0.61051641 0.61051641 0.23680852 1.0 0.61901767 0.61901767 0.25502456 1.0 0.62751893 0.62751893 0.27324060 1.0 0.63602019 0.63602019 0.29145664 1.0 0.64452146 0.64452146 0.30967268 1.0 0.65302272 0.65302272 0.32788872 1.0 0.66152398 0.66152398 0.34610476 1.0 0.67002524 0.67002524 0.36432080 1.0 0.67002524 0.67002524 0.36432080 1.0 0.65869023 0.65869023 0.37336608 1.0 0.64735521 0.64735521 0.38241136 1.0 0.63602019 0.63602019 0.39145664 1.0 0.62468518 0.62468518 0.40050192 1.0 0.61335016 0.61335016 0.40954720 1.0 0.60201514 0.60201514 0.41859248 1.0 0.59068013 0.59068013 0.42763776 1.0 0.57934511 0.57934511 0.43668304 1.0 0.56801010 0.56801010 0.44572832 1.0 0.55667508 0.55667508 0.45477360 1.0 0.54534006 0.54534006 0.46381888 1.0 0.53400505 0.53400505 0.47286416 1.0 0.52267003 0.52267003 0.48190944 1.0 0.51133502 0.51133502 0.49095472 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50528828 0.49471172 0.50000000 1.0 0.51057655 0.48942345 0.50000000 1.0 0.51586483 0.48413517 0.50000000 1.0 0.52115311 0.47884689 0.50000000 1.0 0.52644138 0.47355862 0.50000000 1.0 0.53172966 0.46827034 0.50000000 1.0 0.53701794 0.46298206 0.50000000 1.0 0.54230621 0.45769379 0.50000000 1.0 0.54759449 0.45240551 0.50000000 1.0 0.55288277 0.44711723 0.50000000 1.0 0.55817105 0.44182895 0.50000000 1.0 0.56345932 0.43654068 0.50000000 1.0 0.56874760 0.43125240 0.50000000 1.0 0.57403588 0.42596412 0.50000000 1.0 0.57932415 0.42067585 0.50000000 1.0 0.58461243 0.41538757 0.50000000 1.0 0.58990071 0.41009929 0.50000000 1.0 0.59518898 0.40481102 0.50000000 1.0 0.60047726 0.39952274 0.50000000 1.0 0.60576554 0.39423446 0.50000000 1.0 0.61105381 0.38894619 0.50000000 1.0 0.61634209 0.38365791 0.50000000 1.0 0.62163037 0.37836963 0.50000000 1.0 0.62691864 0.37308136 0.50000000 1.0 0.63220692 0.36779308 0.50000000 1.0 0.63749520 0.36250480 0.50000000 1.0 0.64278347 0.35721653 0.50000000 1.0 0.64807175 0.35192825 0.50000000 1.0 0.65336003 0.34663997 0.50000000 1.0 0.65864830 0.34135170 0.50000000 1.0 0.66393658 0.33606342 0.50000000 1.0 0.66922486 0.33077514 0.50000000 1.0 0.67451314 0.32548686 0.50000000 1.0 0.67980141 0.32019859 0.50000000 1.0 0.68508969 0.31491031 0.50000000 1.0 0.69037797 0.30962203 0.50000000 1.0 0.69566624 0.30433376 0.50000000 1.0 0.70095452 0.29904548 0.50000000 1.0 0.70624280 0.29375720 0.50000000 1.0 0.71153107 0.28846893 0.50000000 1.0 0.71681935 0.28318065 0.50000000 1.0 0.72210763 0.27789237 0.50000000 1.0 0.72739590 0.27260410 0.50000000 1.0 0.73268418 0.26731582 0.50000000 1.0 0.73797246 0.26202754 0.50000000 1.0 0.74326073 0.25673927 0.50000000 1.0 0.74854901 0.25145099 0.50000000 1.0 0.25145099 -0.25145099 0.50000000 1.0 0.24621243 -0.24621243 0.50000000 1.0 0.24097386 -0.24097386 0.50000000 1.0 0.23573530 -0.23573530 0.50000000 1.0 0.23049674 -0.23049674 0.50000000 1.0 0.22525818 -0.22525818 0.50000000 1.0 0.22001962 -0.22001962 0.50000000 1.0 0.21478105 -0.21478105 0.50000000 1.0 0.20954249 -0.20954249 0.50000000 1.0 0.20430393 -0.20430393 0.50000000 1.0 0.19906537 -0.19906537 0.50000000 1.0 0.19382680 -0.19382680 0.50000000 1.0 0.18858824 -0.18858824 0.50000000 1.0 0.18334968 -0.18334968 0.50000000 1.0 0.17811112 -0.17811112 0.50000000 1.0 0.17287256 -0.17287256 0.50000000 1.0 0.16763399 -0.16763399 0.50000000 1.0 0.16239543 -0.16239543 0.50000000 1.0 0.15715687 -0.15715687 0.50000000 1.0 0.15191831 -0.15191831 0.50000000 1.0 0.14667974 -0.14667974 0.50000000 1.0 0.14144118 -0.14144118 0.50000000 1.0 0.13620262 -0.13620262 0.50000000 1.0 0.13096406 -0.13096406 0.50000000 1.0 0.12572549 -0.12572549 0.50000000 1.0 0.12048693 -0.12048693 0.50000000 1.0 0.11524837 -0.11524837 0.50000000 1.0 0.11000981 -0.11000981 0.50000000 1.0 0.10477125 -0.10477125 0.50000000 1.0 0.09953268 -0.09953268 0.50000000 1.0 0.09429412 -0.09429412 0.50000000 1.0 0.08905556 -0.08905556 0.50000000 1.0 0.08381700 -0.08381700 0.50000000 1.0 0.07857843 -0.07857843 0.50000000 1.0 0.07333987 -0.07333987 0.50000000 1.0 0.06810131 -0.06810131 0.50000000 1.0 0.06286275 -0.06286275 0.50000000 1.0 0.05762419 -0.05762419 0.50000000 1.0 0.05238562 -0.05238562 0.50000000 1.0 0.04714706 -0.04714706 0.50000000 1.0 0.04190850 -0.04190850 0.50000000 1.0 0.03666994 -0.03666994 0.50000000 1.0 0.03143137 -0.03143137 0.50000000 1.0 0.02619281 -0.02619281 0.50000000 1.0 0.02095425 -0.02095425 0.50000000 1.0 0.01571569 -0.01571569 0.50000000 1.0 0.01047712 -0.01047712 0.50000000 1.0 0.00523856 -0.00523856 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01941028 0.01941028 0.50798113 1.0 0.03882056 0.03882056 0.51596226 1.0 0.05823084 0.05823084 0.52394339 1.0 0.07764112 0.07764112 0.53192452 1.0 0.09705140 0.09705140 0.53990565 1.0 0.11646168 0.11646168 0.54788678 1.0 0.13587196 0.13587196 0.55586791 1.0 0.15528224 0.15528224 0.56384904 1.0 0.17469252 0.17469252 0.57183017 1.0 0.19410280 0.19410280 0.57981130 1.0 0.21351308 0.21351308 0.58779243 1.0 0.23292336 0.23292336 0.59577356 1.0 0.25233364 0.25233364 0.60375469 1.0 0.27174392 0.27174392 0.61173582 1.0 0.29115420 0.29115420 0.61971694 1.0 0.31056448 0.31056448 0.62769807 1.0 0.32997476 0.32997476 0.63567920 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50518680 0.49481320 -0.00000000 1.0 0.51037360 0.48962640 -0.00000000 1.0 0.51556040 0.48443960 -0.00000000 1.0 0.52074720 0.47925280 -0.00000000 1.0 0.52593401 0.47406599 -0.00000000 1.0 0.53112081 0.46887919 -0.00000000 1.0 0.53630761 0.46369239 -0.00000000 1.0 0.54149441 0.45850559 -0.00000000 1.0 0.54668121 0.45331879 -0.00000000 1.0 0.55186801 0.44813199 -0.00000000 1.0 0.55705481 0.44294519 -0.00000000 1.0 0.56224161 0.43775839 -0.00000000 1.0 0.56742841 0.43257159 -0.00000000 1.0 0.57261522 0.42738478 -0.00000000 1.0 0.57780202 0.42219798 -0.00000000 1.0 0.58298882 0.41701118 -0.00000000 1.0 0.58817562 0.41182438 -0.00000000 1.0 0.59336242 0.40663758 -0.00000000 1.0 0.59854922 0.40145078 -0.00000000 1.0 0.60373602 0.39626398 -0.00000000 1.0 0.60892282 0.39107718 -0.00000000 1.0 0.61410962 0.38589038 -0.00000000 1.0 0.61929643 0.38070357 -0.00000000 1.0 0.62448323 0.37551677 -0.00000000 1.0 0.62967003 0.37032997 -0.00000000 1.0 0.63485683 0.36514317 -0.00000000 1.0 0.64004363 0.35995637 -0.00000000 1.0 0.64523043 0.35476957 -0.00000000 1.0 0.65041723 0.34958277 -0.00000000 1.0 0.65560403 0.34439597 -0.00000000 1.0 0.66079083 0.33920917 -0.00000000 1.0 0.66597764 0.33402236 -0.00000000 1.0 0.67116444 0.32883556 -0.00000000 1.0 0.67635124 0.32364876 -0.00000000 1.0 0.68153804 0.31846196 -0.00000000 1.0 0.68672484 0.31327516 -0.00000000 1.0 0.69191164 0.30808836 -0.00000000 1.0 0.69709844 0.30290156 -0.00000000 1.0 0.70228524 0.29771476 -0.00000000 1.0 0.70747205 0.29252795 -0.00000000 1.0 0.71265885 0.28734115 -0.00000000 1.0 0.71784565 0.28215435 -0.00000000 1.0 0.72303245 0.27696755 -0.00000000 1.0 0.72821925 0.27178075 -0.00000000 1.0 0.27178075 -0.27178075 0.00000000 1.0 0.26655420 -0.26655420 0.00000000 1.0 0.26132764 -0.26132764 0.00000000 1.0 0.25610109 -0.25610109 0.00000000 1.0 0.25087454 -0.25087454 0.00000000 1.0 0.24564799 -0.24564799 0.00000000 1.0 0.24042143 -0.24042143 0.00000000 1.0 0.23519488 -0.23519488 0.00000000 1.0 0.22996833 -0.22996833 0.00000000 1.0 0.22474177 -0.22474177 0.00000000 1.0 0.21951522 -0.21951522 0.00000000 1.0 0.21428867 -0.21428867 0.00000000 1.0 0.20906212 -0.20906212 0.00000000 1.0 0.20383556 -0.20383556 0.00000000 1.0 0.19860901 -0.19860901 0.00000000 1.0 0.19338246 -0.19338246 0.00000000 1.0 0.18815590 -0.18815590 0.00000000 1.0 0.18292935 -0.18292935 0.00000000 1.0 0.17770280 -0.17770280 0.00000000 1.0 0.17247625 -0.17247625 0.00000000 1.0 0.16724969 -0.16724969 0.00000000 1.0 0.16202314 -0.16202314 0.00000000 1.0 0.15679659 -0.15679659 0.00000000 1.0 0.15157003 -0.15157003 0.00000000 1.0 0.14634348 -0.14634348 0.00000000 1.0 0.14111693 -0.14111693 0.00000000 1.0 0.13589038 -0.13589038 0.00000000 1.0 0.13066382 -0.13066382 0.00000000 1.0 0.12543727 -0.12543727 0.00000000 1.0 0.12021072 -0.12021072 0.00000000 1.0 0.11498416 -0.11498416 0.00000000 1.0 0.10975761 -0.10975761 0.00000000 1.0 0.10453106 -0.10453106 0.00000000 1.0 0.09930450 -0.09930450 0.00000000 1.0 0.09407795 -0.09407795 0.00000000 1.0 0.08885140 -0.08885140 0.00000000 1.0 0.08362485 -0.08362485 0.00000000 1.0 0.07839829 -0.07839829 0.00000000 1.0 0.07317174 -0.07317174 0.00000000 1.0 0.06794519 -0.06794519 0.00000000 1.0 0.06271863 -0.06271863 0.00000000 1.0 0.05749208 -0.05749208 0.00000000 1.0 0.05226553 -0.05226553 0.00000000 1.0 0.04703898 -0.04703898 0.00000000 1.0 0.04181242 -0.04181242 0.00000000 1.0 0.03658587 -0.03658587 0.00000000 1.0 0.03135932 -0.03135932 0.00000000 1.0 0.02613276 -0.02613276 0.00000000 1.0 0.02090621 -0.02090621 0.00000000 1.0 0.01567966 -0.01567966 0.00000000 1.0 0.01045311 -0.01045311 0.00000000 1.0 0.00522655 -0.00522655 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.03000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.07000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.09000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.13000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.17000000 -0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.19000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21000000 -0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.23000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.27000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.29000000 -0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.33000000 0.00000000 0.00000000 1.0 0.34000000 -0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.37000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.39000000 -0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41000000 0.00000000 0.00000000 1.0 0.42000000 -0.00000000 0.00000000 1.0 0.43000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.47000000 -0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.49000000 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.49090909 0.00000000 0.49090909 1.0 0.48181818 0.00000000 0.48181818 1.0 0.47272727 0.00000000 0.47272727 1.0 0.46363636 0.00000000 0.46363636 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44545455 0.00000000 0.44545455 1.0 0.43636364 0.00000000 0.43636364 1.0 0.42727273 0.00000000 0.42727273 1.0 0.41818182 0.00000000 0.41818182 1.0 0.40909091 0.00000000 0.40909091 1.0 0.40000000 0.00000000 0.40000000 1.0 0.39090909 0.00000000 0.39090909 1.0 0.38181818 0.00000000 0.38181818 1.0 0.37272727 0.00000000 0.37272727 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35454545 0.00000000 0.35454545 1.0 0.34545455 0.00000000 0.34545455 1.0 0.33636364 0.00000000 0.33636364 1.0 0.32727273 0.00000000 0.32727273 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30909091 0.00000000 0.30909091 1.0 0.30000000 0.00000000 0.30000000 1.0 0.29090909 0.00000000 0.29090909 1.0 0.28181818 0.00000000 0.28181818 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26363636 0.00000000 0.26363636 1.0 0.25454545 0.00000000 0.25454545 1.0 0.24545455 0.00000000 0.24545455 1.0 0.23636364 0.00000000 0.23636364 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21818182 0.00000000 0.21818182 1.0 0.20909091 -0.00000000 0.20909091 1.0 0.20000000 0.00000000 0.20000000 1.0 0.19090909 0.00000000 0.19090909 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17272727 0.00000000 0.17272727 1.0 0.16363636 -0.00000000 0.16363636 1.0 0.15454545 0.00000000 0.15454545 1.0 0.14545455 0.00000000 0.14545455 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12727273 0.00000000 0.12727273 1.0 0.11818182 -0.00000000 0.11818182 1.0 0.10909091 0.00000000 0.10909091 1.0 0.10000000 0.00000000 0.10000000 1.0 0.09090909 0.00000000 0.09090909 1.0 0.08181818 -0.00000000 0.08181818 1.0 0.07272727 -0.00000000 0.07272727 1.0 0.06363636 0.00000000 0.06363636 1.0 0.05454545 0.00000000 0.05454545 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03636364 -0.00000000 0.03636364 1.0 0.02727273 -0.00000000 0.02727273 1.0 0.01818182 0.00000000 0.01818182 1.0 0.00909091 0.00000000 0.00909091 1.0 0.00000000 0.00000000 0.00000000 1.0