! Pwscf input file created with ciftopw.py ! Compound: VAg(PSe3)2 &control calculation = 'bands' prefix = 'VAgxPSe3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0125769852202708 celldm(2) = 1.0000000000000000 celldm(3) = 1.0983386744436476 celldm(4) = 0.1442987221603897 celldm(5) = 0.1442987221603897 celldm(6) = -0.5026522887727711 nat = 10 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-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 278 0.00000000 0.00000000 0.00000000 1.0 0.00978662 0.00978662 0.00155107 1.0 0.01957323 0.01957323 0.00310214 1.0 0.02935985 0.02935985 0.00465321 1.0 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