! Pwscf input file created with ciftopw.py ! Compound: MgPS3 &control calculation = 'bands' prefix = 'MgPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4841013205598479 celldm(2) = 1.0000000000000000 celldm(3) = 1.1189501351920810 celldm(4) = 0.1468477884073972 celldm(5) = 0.1468477884073972 celldm(6) = -0.5011717655277548 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.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 288 0.00000000 0.00000000 0.00000000 1.0 0.00925203 0.00925203 0.00152025 1.0 0.01850406 0.01850406 0.00304050 1.0 0.02775610 0.02775610 0.00456075 1.0 0.03700813 0.03700813 0.00608100 1.0 0.04626016 0.04626016 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