! Pwscf input file created with ciftopw.py ! Compound: K3SbSe4 &control calculation = 'bands' prefix = 'K3SbSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0786910391332079 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0161157929672331 celldm(5) = -0.0161157929672331 celldm(6) = -0.0161157929672331 nat = 16 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 222 0.00000000 0.00000000 0.00000000 1.0 0.01447264 -0.01493912 0.01447264 1.0 0.02894529 -0.02987824 0.02894529 1.0 0.04341793 -0.04481736 0.04341793 1.0 0.05789058 -0.05975648 0.05789058 1.0 0.07236322 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