! Pwscf input file created with ciftopw.py ! Compound: Ba3P4 &control calculation = 'bands' prefix = 'Ba3P4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 22.2214400311703564 celldm(2) = 0.8183083856941918 celldm(3) = 0.6834734272965272 celldm(4) = 0.1222657671493720 celldm(5) = 0.5834223247548628 celldm(6) = 0.7347429827795714 nat = 14 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-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 267 0.00000000 0.00000000 0.00000000 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06818182 -0.00000000 0.06818182 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.11363636 -0.00000000 0.11363636 1.0 0.13636364 -0.00000000 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