! Pwscf input file created with ciftopw.py ! Compound: Ba2YAg5S6 &control calculation = 'bands' prefix = 'Ba2YAg5S6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8232132118306428 celldm(2) = 1.0000000000000000 celldm(3) = 1.5420516799723913 celldm(4) = 0.0835225712108250 celldm(5) = 0.0835225712108250 celldm(6) = 0.8367315663767425 nat = 14 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 258.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 -0.00000000 1.0 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