! Pwscf input file created with ciftopw.py ! Compound: CrPSe3 &control calculation = 'bands' prefix = 'CrPSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5700780446442142 celldm(2) = 1.0000000000000000 celldm(3) = 1.0925057801379507 celldm(4) = 0.1527301082658385 celldm(5) = 0.1527301082658385 celldm(6) = -0.4958464648381029 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-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 0.00928497 0.00928497 0.00154928 1.0 0.01856994 0.01856994 0.00309855 1.0 0.02785491 0.02785491 0.00464783 1.0 0.03713988 0.03713988 0.00619711 1.0 0.04642485 0.04642485 0.00774638 1.0 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