! Pwscf input file created with pymatgen.py ! Compound: FeAs2 &control calculation = 'bands' prefix = 'FeAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.4465682454957998 celldm(2) = 1.8393241274026788 celldm(3) = 2.0768510165845537 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 460 0.00000000 0.00000000 0.00000000 1.0 0.00909091 -0.00000000 0.00000000 1.0 0.01818182 -0.00000000 0.00000000 1.0 0.02727273 -0.00000000 0.00000000 1.0 0.03636364 -0.00000000 0.00000000 1.0 0.04545455 -0.00000000 0.00000000 1.0 0.05454545 -0.00000000 0.00000000 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