! Pwscf input file created with ciftopw.py ! Compound: Y3GaS6 &control calculation = 'bands' prefix = 'Y3GaS6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9222984134126584 celldm(2) = 1.0000000000000000 celldm(3) = 0.7655133896236005 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2308895031145797 nat = 20 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.01624841 0.01624841 0.00000000 1.0 0.03249682 0.03249682 0.00000000 1.0 0.04874524 0.04874524 0.00000000 1.0 0.06499365 0.06499365 0.00000000 1.0 0.08124206 0.08124206 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