! Pwscf input file created with ciftopw.py ! Compound: As3W2 &control calculation = 'bands' prefix = 'As3W2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9712753715718989 celldm(2) = 1.0000000000000000 celldm(3) = 1.3984345601177999 celldm(4) = 0.5527540696115536 celldm(5) = 0.5527540696115536 celldm(6) = 0.8858931700998586 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 379 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 0.00000000 1.0 0.10344828 0.10344828 0.00000000 1.0 0.12068966 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