! 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) = 10.7463532334508045 celldm(2) = 1.0000000000000002 celldm(3) = 0.9724400912712506 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6126945429117551 nat = 10 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 352 0.00000000 0.00000000 0.00000000 1.0 0.00794975 0.00794975 0.00000000 1.0 0.01589949 0.01589949 0.00000000 1.0 0.02384924 0.02384924 0.00000000 1.0 0.03179899 0.03179899 0.00000000 1.0 0.03974873 0.03974873 0.00000000 1.0 0.04769848 0.04769848 0.00000000 1.0 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