! Pwscf input file created with ciftopw.py ! Compound: ScAl2Ni &control calculation = 'bands' prefix = 'ScAl2Ni' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7568598365022901 celldm(2) = 1.0000000000000002 celldm(3) = 1.2936006145452263 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6991782673344012 nat = 8 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.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 372 0.00000000 0.00000000 0.00000000 1.0 0.00626085 0.00626085 0.00000000 1.0 0.01252170 0.01252170 0.00000000 1.0 0.01878255 0.01878255 0.00000000 1.0 0.02504339 0.02504339 0.00000000 1.0 0.03130424 0.03130424 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