! Pwscf input file created with pymatgen.py ! Compound: As4C3 &control calculation = 'bands' prefix = 'As4C3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7159201881983996 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 7 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01428571 0.00000000 1.0 0.00000000 0.02857143 0.00000000 1.0 0.00000000 0.04285714 0.00000000 1.0 0.00000000 0.05714286 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.08571429 0.00000000 1.0 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