! Pwscf input file created with ciftopw.py ! Compound: W &control calculation = 'bands' prefix = 'W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2281249066817574 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 1 ntyp = 1 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 467 0.00000000 0.00000000 0.00000000 1.0 0.00505051 -0.00505051 0.00505051 1.0 0.01010101 -0.01010101 0.01010101 1.0 0.01515152 -0.01515152 0.01515152 1.0 0.02020202 -0.02020202 0.02020202 1.0 0.02525253 -0.02525253 0.02525253 1.0 0.03030303 -0.03030303 0.03030303 1.0 0.03535354 -0.03535354 0.03535354 1.0 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