! Pwscf input file created with ciftopw.py ! Compound: Ca2PN3 &control calculation = 'bands' prefix = 'Ca2PN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9118581961373167 celldm(2) = 1.0000000000000002 celldm(3) = 1.9550570836754153 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5958531161116236 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.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 288 0.00000000 0.00000000 0.00000000 1.0 0.00824505 0.00824505 0.00000000 1.0 0.01649011 0.01649011 0.00000000 1.0 0.02473516 0.02473516 0.00000000 1.0 0.03298022 0.03298022 0.00000000 1.0 0.04122527 0.04122527 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