! Pwscf input file created with ciftopw.py ! Compound: CoAs &control calculation = 'bands' prefix = 'CoAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4363776596314457 celldm(2) = 1.0000000000000002 celldm(3) = 1.5537357287951057 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4846116273920233 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 488 0.00000000 0.00000000 0.00000000 1.0 0.00543207 0.00543207 0.00000000 1.0 0.01086414 0.01086414 0.00000000 1.0 0.01629621 0.01629621 0.00000000 1.0 0.02172828 0.02172828 0.00000000 1.0 0.02716036 0.02716036 0.00000000 1.0 0.03259243 0.03259243 0.00000000 1.0 0.03802450 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