! Pwscf input file created with pymatgen.py ! Compound: CoAs2 &control calculation = 'bands' prefix = 'CoAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9091731676029999 celldm(2) = 1.6152862168212345 celldm(3) = 1.8781579788935081 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 238.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 452 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 -0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 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