! Pwscf input file created with ciftopw.py ! Compound: FeP4 &control calculation = 'bands' prefix = 'FeP4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9315216587373669 celldm(2) = 1.0000000000000000 celldm(3) = 1.9134917923820900 celldm(4) = 0.0086916614242197 celldm(5) = 0.0086916614242197 celldm(6) = -0.6182944549181268 nat = 20 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.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 302 0.00000000 0.00000000 0.00000000 1.0 0.00792224 0.00792224 0.00013176 1.0 0.01584447 0.01584447 0.00026352 1.0 0.02376671 0.02376671 0.00039527 1.0 0.03168895 0.03168895 0.00052703 1.0 0.03961119 0.03961119 0.00065879 1.0 0.04753342 0.04753342 0.00079055 1.0 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