! Pwscf input file created with ciftopw.py ! Compound: CrAg(PS3)2 &control calculation = 'bands' prefix = 'CrAgxPS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0915667150479997 celldm(2) = 0.5541760722347631 celldm(3) = 0.6344055680963130 celldm(4) = 0.2736234909606183 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 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