! Pwscf input file created with ciftopw.py ! Compound: SnPS3 &control calculation = 'bands' prefix = 'SnPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3071995761255071 celldm(2) = 1.0000000000000000 celldm(3) = 1.1364561701318436 celldm(4) = 0.1471795596947186 celldm(5) = 0.1471795596947186 celldm(6) = -0.4989152271110124 nat = 10 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-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 293 0.00000000 0.00000000 0.00000000 1.0 0.00926596 0.00926596 0.00154985 1.0 0.01853192 0.01853192 0.00309971 1.0 0.02779788 0.02779788 0.00464956 1.0 0.03706384 0.03706384 0.00619941 1.0 0.04632980 0.04632980 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