! Pwscf input file created with ciftopw.py ! Compound: KVP2S7 &control calculation = 'bands' prefix = 'KVP2S7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1333988424727170 celldm(2) = 1.0000000000000000 celldm(3) = 0.9862291708615781 celldm(4) = 0.0999692404132830 celldm(5) = 0.0999692404132830 celldm(6) = -0.1122857021510639 nat = 11 ntyp = 4 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 K 39.0983 K.rel-pbe-spn-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 261 0.00000000 0.00000000 0.00000000 1.0 0.01322132 0.01322132 0.00130352 1.0 0.02644263 0.02644263 0.00260705 1.0 0.03966395 0.03966395 0.00391057 1.0 0.05288527 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