! Pwscf input file created with ciftopw.py ! Compound: Al4Mo &control calculation = 'bands' prefix = 'Al4Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5071881500704194 celldm(2) = 1.0000000000000000 celldm(3) = 0.5639865298691774 celldm(4) = 0.0535325892206744 celldm(5) = 0.0535325892206744 celldm(6) = -0.8391280528151418 nat = 15 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.00799612 0.00799612 0.00024142 1.0 0.01599223 0.01599223 0.00048283 1.0 0.02398835 0.02398835 0.00072425 1.0 0.03198447 0.03198447 0.00096566 1.0 0.03998058 0.03998058 0.00120708 1.0 0.04797670 0.04797670 0.00144850 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