! Pwscf input file created with pymatgen.py ! Compound: GeAs &control calculation = 'bands' prefix = 'GeAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.1598950598222864 celldm(2) = 1.0000000000000000 celldm(3) = 1.1829567134101409 celldm(4) = 0.1903949751311323 celldm(5) = 0.1903949751311323 celldm(6) = 0.8882848833428602 nat = 12 ntyp = 2 ecutwfc = 20.00000000 ecutrho = 116.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 -0.00000000 1.0 0.04761905 0.04761905 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 -0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 0.00000000 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