! Pwscf input file created with pymatgen.py ! Compound: GaAs &control calculation = 'bands' prefix = 'GaAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.6902999046980005 celldm(2) = 1.0547945205479450 celldm(3) = 1.9460112812248185 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 640 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.02343750 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.03906250 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 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