! Pwscf input file created with ciftopw.py ! Compound: MgW &control calculation = 'bands' prefix = 'MgW' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8439176285199981 celldm(2) = 1.0512820512820515 celldm(3) = 1.2094017094017098 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 388 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.00000000 0.00000000 1.0 0.02941176 -0.00000000 0.00000000 1.0 0.04411765 -0.00000000 0.00000000 1.0 0.05882353 -0.00000000 0.00000000 1.0 0.07352941 -0.00000000 0.00000000 1.0 0.08823529 -0.00000000 0.00000000 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