! Pwscf input file created with ciftopw.py ! Compound: MnAl6 &control calculation = 'bands' prefix = 'MnAl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4131824947614628 celldm(2) = 1.0000000000000000 celldm(3) = 1.7807406208851444 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1492001617963525 nat = 14 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.01011826 0.01011826 0.00000000 1.0 0.02023652 0.02023652 0.00000000 1.0 0.03035478 0.03035478 0.00000000 1.0 0.04047304 0.04047304 0.00000000 1.0 0.05059130 0.05059130 0.00000000 1.0 0.06070956 0.06070956 0.00000000 1.0 0.07082783 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