! Pwscf input file created with ciftopw.py ! Compound: K3BAs2 &control calculation = 'bands' prefix = 'K3BAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5103129626499889 celldm(2) = 1.0000000000000000 celldm(3) = 1.3887854600230347 celldm(4) = 0.2681032583428682 celldm(5) = 0.2681032583428682 celldm(6) = 0.0533864175758376 nat = 12 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.01467218 0.01467218 0.00546301 1.0 0.02934437 0.02934437 0.01092602 1.0 0.04401655 0.04401655 0.01638903 1.0 0.05868874 0.05868874 0.02185204 1.0 0.07336092 0.07336092 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