! Pwscf input file created with ciftopw.py ! Compound: Ni2B &control calculation = 'bands' prefix = 'Ni2B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7833527764920287 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2658084434436561 celldm(5) = -0.2658084434436561 celldm(6) = -0.4683831131126875 nat = 6 ntyp = 2 ecutwfc = 43.00000000 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 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 400 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.02222222 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04444444 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06666667 1.0 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