! Pwscf input file created with ciftopw.py ! Compound: NiP &control calculation = 'bands' prefix = 'NiP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6312105786525084 celldm(2) = 1.0000000000000002 celldm(3) = 0.8432230817268259 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4849022379204527 nat = 12 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 364 0.00000000 0.00000000 0.00000000 1.0 0.00886112 0.00886112 0.00000000 1.0 0.01772224 0.01772224 0.00000000 1.0 0.02658336 0.02658336 0.00000000 1.0 0.03544447 0.03544447 0.00000000 1.0 0.04430559 0.04430559 0.00000000 1.0 0.05316671 0.05316671 0.00000000 1.0 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