! Pwscf input file created with ciftopw.py ! Compound: VS4 &control calculation = 'bands' prefix = 'VS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5379470140549039 celldm(2) = 1.0000000000000000 celldm(3) = 0.8245839810002282 celldm(4) = 0.2743026215110348 celldm(5) = 0.2743026215110348 celldm(6) = 0.1969994518329482 nat = 20 ntyp = 2 ecutwfc = 48.00000000 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 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 196 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.12962963 0.12962963 0.00000000 1.0 0.14814815 0.14814815 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18518519 0.18518519 0.00000000 1.0 0.20370370 0.20370370 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.24074074 0.24074074 0.00000000 1.0 0.25925926 0.25925926 0.00000000 1.0 0.27777778 0.27777778 0.00000000 1.0 0.29629630 0.29629630 0.00000000 1.0 0.31481481 0.31481481 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35185185 0.35185185 0.00000000 1.0 0.37037037 0.37037037 0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.40740741 0.40740741 0.00000000 1.0 0.42592593 0.42592593 0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.46296296 0.46296296 0.00000000 1.0 0.48148148 0.48148148 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50696162 0.50696162 0.02092738 1.0 0.51392323 0.51392323 0.04185477 1.0 0.52088485 0.52088485 0.06278215 1.0 0.52784646 0.52784646 0.08370954 1.0 0.53480808 0.53480808 0.10463692 1.0 0.54176969 0.54176969 0.12556431 1.0 0.54873131 0.54873131 0.14649169 1.0 0.55569292 0.55569292 0.16741907 1.0 0.56265454 0.56265454 0.18834646 1.0 0.56961615 0.56961615 0.20927384 1.0 0.57657777 0.57657777 0.23020123 1.0 0.58353938 0.58353938 0.25112861 1.0 0.59050100 0.59050100 0.27205600 1.0 0.59746261 0.59746261 0.29298338 1.0 0.60442423 0.60442423 0.31391076 1.0 0.61138584 0.61138584 0.33483815 1.0 0.61834746 0.61834746 0.35576553 1.0 0.61834746 0.61834746 0.35576553 1.0 0.60848517 0.60848517 0.36778507 1.0 0.59862288 0.59862288 0.37980461 1.0 0.58876059 0.58876059 0.39182415 1.0 0.57889831 0.57889831 0.40384369 1.0 0.56903602 0.56903602 0.41586323 1.0 0.55917373 0.55917373 0.42788277 1.0 0.54931144 0.54931144 0.43990231 1.0 0.53944915 0.53944915 0.45192184 1.0 0.52958686 0.52958686 0.46394138 1.0 0.51972458 0.51972458 0.47596092 1.0 0.50986229 0.50986229 0.48798046 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51548314 0.48451686 0.50000000 1.0 0.53096628 0.46903372 0.50000000 1.0 0.54644941 0.45355059 0.50000000 1.0 0.56193255 0.43806745 0.50000000 1.0 0.57741569 0.42258431 0.50000000 1.0 0.59289883 0.40710117 0.50000000 1.0 0.60838197 0.39161803 0.50000000 1.0 0.62386510 0.37613490 0.50000000 1.0 0.63934824 0.36065176 0.50000000 1.0 0.65483138 0.34516862 0.50000000 1.0 0.67031452 0.32968548 0.50000000 1.0 0.68579766 0.31420234 0.50000000 1.0 0.31420234 -0.31420234 0.50000000 1.0 0.29766538 -0.29766538 0.50000000 1.0 0.28112841 -0.28112841 0.50000000 1.0 0.26459145 -0.26459145 0.50000000 1.0 0.24805448 -0.24805448 0.50000000 1.0 0.23151752 -0.23151752 0.50000000 1.0 0.21498055 -0.21498055 0.50000000 1.0 0.19844358 -0.19844358 0.50000000 1.0 0.18190662 -0.18190662 0.50000000 1.0 0.16536965 -0.16536965 0.50000000 1.0 0.14883269 -0.14883269 0.50000000 1.0 0.13229572 -0.13229572 0.50000000 1.0 0.11575876 -0.11575876 0.50000000 1.0 0.09922179 -0.09922179 0.50000000 1.0 0.08268483 -0.08268483 0.50000000 1.0 0.06614786 -0.06614786 0.50000000 1.0 0.04961090 -0.04961090 0.50000000 1.0 0.03307393 -0.03307393 0.50000000 1.0 0.01653697 -0.01653697 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02008698 0.02008698 0.50759129 1.0 0.04017395 0.04017395 0.51518258 1.0 0.06026093 0.06026093 0.52277386 1.0 0.08034790 0.08034790 0.53036515 1.0 0.10043488 0.10043488 0.53795644 1.0 0.12052186 0.12052186 0.54554773 1.0 0.14060883 0.14060883 0.55313901 1.0 0.16069581 0.16069581 0.56073030 1.0 0.18078278 0.18078278 0.56832159 1.0 0.20086976 0.20086976 0.57591288 1.0 0.22095673 0.22095673 0.58350417 1.0 0.24104371 0.24104371 0.59109545 1.0 0.26113069 0.26113069 0.59868674 1.0 0.28121766 0.28121766 0.60627803 1.0 0.30130464 0.30130464 0.61386932 1.0 0.32139161 0.32139161 0.62146060 1.0 0.34147859 0.34147859 0.62905189 1.0 0.36156557 0.36156557 0.63664318 1.0 0.38165254 0.38165254 0.64423447 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51454320 0.48545680 0.00000000 1.0 0.52908641 0.47091359 0.00000000 1.0 0.54362961 0.45637039 0.00000000 1.0 0.55817282 0.44182718 0.00000000 1.0 0.44182718 -0.44182718 -0.00000000 1.0 0.42546321 -0.42546321 -0.00000000 1.0 0.40909924 -0.40909924 -0.00000000 1.0 0.39273527 -0.39273527 -0.00000000 1.0 0.37637130 -0.37637130 -0.00000000 1.0 0.36000733 -0.36000733 -0.00000000 1.0 0.34364336 -0.34364336 -0.00000000 1.0 0.32727939 -0.32727939 -0.00000000 1.0 0.31091542 -0.31091542 -0.00000000 1.0 0.29455145 -0.29455145 -0.00000000 1.0 0.27818748 -0.27818748 -0.00000000 1.0 0.26182351 -0.26182351 -0.00000000 1.0 0.24545955 -0.24545955 -0.00000000 1.0 0.22909558 -0.22909558 -0.00000000 1.0 0.21273161 -0.21273161 -0.00000000 1.0 0.19636764 -0.19636764 -0.00000000 1.0 0.18000367 -0.18000367 -0.00000000 1.0 0.16363970 -0.16363970 -0.00000000 1.0 0.14727573 -0.14727573 -0.00000000 1.0 0.13091176 -0.13091176 -0.00000000 1.0 0.11454779 -0.11454779 -0.00000000 1.0 0.09818382 -0.09818382 -0.00000000 1.0 0.08181985 -0.08181985 -0.00000000 1.0 0.06545588 -0.06545588 -0.00000000 1.0 0.04909191 -0.04909191 -0.00000000 1.0 0.03272794 -0.03272794 -0.00000000 1.0 0.01636397 -0.01636397 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23809524 0.00000000 0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.48214286 1.0 0.46428571 0.00000000 0.46428571 1.0 0.44642857 0.00000000 0.44642857 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41071429 0.00000000 0.41071429 1.0 0.39285714 0.00000000 0.39285714 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35714286 0.00000000 0.35714286 1.0 0.33928571 0.00000000 0.33928571 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30357143 0.00000000 0.30357143 1.0 0.28571429 0.00000000 0.28571429 1.0 0.26785714 0.00000000 0.26785714 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23214286 0.00000000 0.23214286 1.0 0.21428571 0.00000000 0.21428571 1.0 0.19642857 0.00000000 0.19642857 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16071429 0.00000000 0.16071429 1.0 0.14285714 0.00000000 0.14285714 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10714286 0.00000000 0.10714286 1.0 0.08928571 0.00000000 0.08928571 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05357143 0.00000000 0.05357143 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.01785714 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0