! Pwscf input file created with ciftopw.py ! Compound: CrS &control calculation = 'bands' prefix = 'CrS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6545356442684822 celldm(2) = 1.0000000000000000 celldm(3) = 1.7291276449817392 celldm(4) = 0.1092346538630698 celldm(5) = 0.1092346538630698 celldm(6) = -0.4097688906531602 nat = 4 ntyp = 2 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 440 0.00000000 0.00000000 0.00000000 1.0 0.00601132 0.00601132 0.00113542 1.0 0.01202265 0.01202265 0.00227085 1.0 0.01803397 0.01803397 0.00340627 1.0 0.02404529 0.02404529 0.00454169 1.0 0.03005662 0.03005662 0.00567711 1.0 0.03606794 0.03606794 0.00681254 1.0 0.04207926 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