! Pwscf input file created with ciftopw.py ! Compound: CrP2 &control calculation = 'bands' prefix = 'CrP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2727341754888233 celldm(2) = 1.0000000000000000 celldm(3) = 1.6213835456799781 celldm(4) = 0.4614857023155476 celldm(5) = 0.4614857023155476 celldm(6) = 0.7598399917034666 nat = 6 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 442 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.01136364 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.03409091 0.03409091 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.05681818 0.05681818 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.07954545 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