! Pwscf input file created with pymatgen.py ! Compound: AlAs &control calculation = 'bands' prefix = 'AlAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5363826663318427 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 ntyp = 2 ecutwfc = 29.00000000 ecutrho = 121.00000000 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 Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 373 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00892857 1.0 0.01785714 0.00000000 0.01785714 1.0 0.02678571 0.00000000 0.02678571 1.0 0.03571429 0.00000000 0.03571429 1.0 0.04464286 0.00000000 0.04464286 1.0 0.05357143 0.00000000 0.05357143 1.0 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