! Pwscf input file created with ciftopw.py ! Compound: Zr3W5 &control calculation = 'bands' prefix = 'Zr3W5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4960871079497284 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1152936563369233 celldm(5) = -0.1152936563369233 celldm(6) = -0.7694126873261528 nat = 16 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 250 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02083333 1.0 -0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.10416667 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 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