! Pwscf input file created with ciftopw.py ! Compound: KPS3 &control calculation = 'bands' prefix = 'KPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3695889101781926 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5293629444507927 celldm(5) = -0.3076908796180793 celldm(6) = -0.1629461759311276 nat = 10 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-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 276 0.00000000 0.00000000 0.00000000 1.0 -0.01084899 0.01084899 0.01084899 1.0 -0.02169798 0.02169798 0.02169798 1.0 -0.03254696 0.03254696 0.03254696 1.0 -0.04339595 0.04339595 0.04339595 1.0 -0.05424494 0.05424494 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