! Pwscf input file created with ciftopw.py ! Compound: Ca3VN3 &control calculation = 'bands' prefix = 'Ca3VN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7028505477827665 celldm(2) = 1.0000000000000002 celldm(3) = 0.7533405492176189 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1922298909549230 nat = 14 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.01352846 0.01352846 0.00000000 1.0 0.02705692 0.02705692 0.00000000 1.0 0.04058537 0.04058537 0.00000000 1.0 0.05411383 0.05411383 0.00000000 1.0 0.06764229 0.06764229 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