! Pwscf input file created with ciftopw.py ! Compound: AgBi(PS3)2 &control calculation = 'bands' prefix = 'AgBixPS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0626879055837009 celldm(2) = 1.1191546692149827 celldm(3) = 1.4939921357291681 celldm(4) = -0.0329807409146502 celldm(5) = -0.0253045728655296 celldm(6) = -0.0706269859311667 nat = 20 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-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 200 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 -0.00000000 1.0 0.00000000 -0.45652174 -0.00000000 1.0 0.00000000 -0.43478261 -0.00000000 1.0 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