! Pwscf input file created with ciftopw.py ! Compound: Ba3(GaS3)2 &control calculation = 'bands' prefix = 'Ba3xGaS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1511733469587213 celldm(2) = 1.0000000000000000 celldm(3) = 1.0562976362274323 celldm(4) = 0.0167944030174552 celldm(5) = 0.0167944030174552 celldm(6) = -0.4345532317716226 nat = 22 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 209 0.00000000 0.00000000 0.00000000 1.0 0.01394162 0.01394162 0.00024732 1.0 0.02788325 0.02788325 0.00049465 1.0 0.04182487 0.04182487 0.00074197 1.0 0.05576649 0.05576649 0.00098929 1.0 0.06970811 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