! Pwscf input file created with ciftopw.py ! Compound: CoH2SeO5 &control calculation = 'bands' prefix = 'CoH2SeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0909632452394238 celldm(2) = 1.0000000000000000 celldm(3) = 1.4210047534879233 celldm(4) = 0.2984383663562699 celldm(5) = 0.2984383663562699 celldm(6) = -0.1183069891420695 nat = 18 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01064534 0.01064534 0.00451450 1.0 0.02129069 0.02129069 0.00902900 1.0 0.03193603 0.03193603 0.01354351 1.0 0.04258137 0.04258137 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