! Pwscf input file created with ciftopw.py ! Compound: Ga5W2 &control calculation = 'bands' prefix = 'Ga5W2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9772982851760013 celldm(2) = 1.0000000000000000 celldm(3) = 0.2976402493321460 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.13888889 0.00000000 1.0 0.00000000 0.16666667 0.00000000 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