! Pwscf input file created with ciftopw.py ! Compound: Al5Mo &control calculation = 'bands' prefix = 'Al5Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.3830837175018225 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.8551562082843024 celldm(5) = 0.8551562082843024 celldm(6) = 0.8551562082843021 nat = 12 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 250 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 -0.00000000 1.0 0.02631579 0.00000000 -0.00000000 1.0 0.03947368 0.00000000 -0.00000000 1.0 0.05263158 0.00000000 -0.00000000 1.0 0.06578947 0.00000000 -0.00000000 1.0 0.07894737 0.00000000 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