! Pwscf input file created with ciftopw.py ! Compound: InGaS3 &control calculation = 'bands' prefix = 'InGaS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3655536358348392 celldm(2) = 1.0000000000000002 celldm(3) = 0.6373324217695945 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9231157249067706 nat = 10 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-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 334 0.00000000 0.00000000 0.00000000 1.0 0.00604639 0.00604639 0.00000000 1.0 0.01209278 0.01209278 0.00000000 1.0 0.01813917 0.01813917 0.00000000 1.0 0.02418556 0.02418556 0.00000000 1.0 0.03023195 0.03023195 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