! Pwscf input file created with ciftopw.py ! Compound: Na2PS3 &control calculation = 'bands' prefix = 'Na2PS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3614266153612000 celldm(2) = 1.0000000000000000 celldm(3) = 1.1529208508612632 celldm(4) = 0.1505466019207478 celldm(5) = 0.1505466019207478 celldm(6) = -0.4715364188258527 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 265 0.00000000 0.00000000 0.00000000 1.0 0.01029639 0.01029639 0.00178713 1.0 0.02059278 0.02059278 0.00357425 1.0 0.03088917 0.03088917 0.00536138 1.0 0.04118557 0.04118557 0.00714851 1.0 0.05148196 0.05148196 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