! Pwscf input file created with ciftopw.py ! Compound: Ni(BMo)2 &control calculation = 'bands' prefix = 'NixBMox2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4932514727591411 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.7496924497337861 celldm(5) = -0.4875606127737940 celldm(6) = 0.2372530625075806 nat = 5 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 467 0.00000000 0.00000000 0.00000000 1.0 -0.00500962 0.00500962 0.00500962 1.0 -0.01001924 0.01001924 0.01001924 1.0 -0.01502886 0.01502886 0.01502886 1.0 -0.02003848 0.02003848 0.02003848 1.0 -0.02504811 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