! Pwscf input file created with ciftopw.py ! Compound: Cr2P &control calculation = 'bands' prefix = 'Cr2P' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0942745017037403 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5817981835570195 celldm(5) = -0.5450451590053306 celldm(6) = 0.1268433425623502 nat = 18 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 -0.01008182 0.01008182 0.01008182 1.0 -0.02016363 0.02016363 0.02016363 1.0 -0.03024545 0.03024545 0.03024545 1.0 -0.04032726 0.04032726 0.04032726 1.0 -0.05040908 0.05040908 0.05040908 1.0 -0.06049089 0.06049089 0.06049089 1.0 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