! Pwscf input file created with ciftopw.py ! Compound: CsVP2S7 &control calculation = 'bands' prefix = 'CsVP2S7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1208618389611793 celldm(2) = 1.0000000000000000 celldm(3) = 1.0490507548986365 celldm(4) = 0.0952820230354402 celldm(5) = 0.0952820230354402 celldm(6) = -0.1009195182730992 nat = 11 ntyp = 4 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 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01335782 0.01335782 0.00133519 1.0 0.02671564 0.02671564 0.00267038 1.0 0.04007345 0.04007345 0.00400557 1.0 0.05343127 0.05343127 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