! Pwscf input file created with pymatgen.py ! Compound: AlPS4 &control calculation = 'bands' prefix = 'AlPS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5582314818190515 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5717679729651677 celldm(5) = -0.5567344552698872 celldm(6) = 0.1285024282350548 nat = 6 ntyp = 3 ecutwfc = 40.00000000 ecutrho = 182.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 327 0.00000000 0.00000000 0.00000000 1.0 -0.00884275 0.00884275 0.00884275 1.0 -0.01768550 0.01768550 0.01768550 1.0 -0.02652826 0.02652826 0.02652826 1.0 -0.03537101 0.03537101 0.03537101 1.0 -0.04421376 0.04421376 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