! Pwscf input file created with ciftopw.py ! Compound: Ge3W5 &control calculation = 'bands' prefix = 'Ge3W5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8699772881220227 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6374430698606015 celldm(5) = -0.6374430698606015 celldm(6) = 0.2748861397212036 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06944444 1.0 0.00000000 0.00000000 0.08333333 1.0 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