! Pwscf input file created with pymatgen.py ! Compound: CoAsS &control calculation = 'bands' prefix = 'CoAsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5635682785099991 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 222 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.08620690 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