! 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) = 6.9493195877706704 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7432890783542823 celldm(5) = -0.1516908846636093 celldm(6) = -0.1050200369821082 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 551 0.00000000 0.00000000 0.00000000 1.0 -0.00417803 0.00417803 0.00417803 1.0 -0.00835607 0.00835607 0.00835607 1.0 -0.01253410 0.01253410 0.01253410 1.0 -0.01671213 0.01671213 0.01671213 1.0 -0.02089017 0.02089017 0.02089017 1.0 -0.02506820 0.02506820 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