! Pwscf input file created with ciftopw.py ! Compound: CoPS3 &control calculation = 'bands' prefix = 'CoPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1712099256067674 celldm(2) = 1.0000000000000000 celldm(3) = 1.1299912624132660 celldm(4) = 0.1469816107791978 celldm(5) = 0.1469816107791978 celldm(6) = -0.5002621870477454 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.00900743 0.00900743 0.00149603 1.0 0.01801487 0.01801487 0.00299205 1.0 0.02702230 0.02702230 0.00448808 1.0 0.03602974 0.03602974 0.00598410 1.0 0.04503717 0.04503717 0.00748013 1.0 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