! Pwscf input file created with ciftopw.py ! Compound: NiP2 &control calculation = 'bands' prefix = 'NiP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0037738415904620 celldm(2) = 1.0000000000000000 celldm(3) = 1.3271426697456796 celldm(4) = 0.3706185144446834 celldm(5) = 0.3706185144446834 celldm(6) = 0.1246024826109850 nat = 6 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 354 0.00000000 0.00000000 0.00000000 1.0 0.00867677 0.00867677 0.00011694 1.0 0.01735354 0.01735354 0.00023389 1.0 0.02603031 0.02603031 0.00035083 1.0 0.03470708 0.03470708 0.00046777 1.0 0.04338385 0.04338385 0.00058472 1.0 0.05206062 0.05206062 0.00070166 1.0 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