! Pwscf input file created with ciftopw.py ! Compound: Ni4Mo &control calculation = 'bands' prefix = 'Ni4Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3522305853293819 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1625579148187606 celldm(5) = -0.1625579148187606 celldm(6) = -0.6748841703624786 nat = 5 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01282051 1.0 0.00000000 -0.00000000 0.02564103 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 -0.00000000 0.05128205 1.0 0.00000000 0.00000000 0.06410256 1.0 0.00000000 0.00000000 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