! Pwscf input file created with pymatgen.py ! Compound: P2W &control calculation = 'bands' prefix = 'P2W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7035861857282679 celldm(2) = 1.0000000000000000 celldm(3) = 1.1106071960785600 celldm(4) = 0.8005701702673687 celldm(5) = 0.8005701702673687 celldm(6) = 0.8889584934996038 nat = 6 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 423 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.01162791 0.00000000 1.0 0.02325581 0.02325581 0.00000000 1.0 0.03488372 0.03488372 0.00000000 1.0 0.04651163 0.04651163 0.00000000 1.0 0.05813953 0.05813953 0.00000000 1.0 0.06976744 0.06976744 0.00000000 1.0 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