! Pwscf input file created with ciftopw.py ! Compound: Ge2W &control calculation = 'bands' prefix = 'Ge2W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9215114740770023 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7527325405268818 celldm(5) = -0.7527325405268818 celldm(6) = 0.5054650810537635 nat = 3 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 432 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00746269 1.0 0.00000000 0.00000000 0.01492537 1.0 0.00000000 0.00000000 0.02238806 1.0 0.00000000 0.00000000 0.02985075 1.0 0.00000000 0.00000000 0.03731343 1.0 0.00000000 0.00000000 0.04477612 1.0 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