! Pwscf input file created with ciftopw.py ! Compound: Ca3CrN3 &control calculation = 'bands' prefix = 'Ca3CrN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6082280424754085 celldm(2) = 1.0000000000000002 celldm(3) = 0.7541980637257772 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1879104466421787 nat = 14 ntyp = 3 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.01315335 0.01315335 0.00000000 1.0 0.02630670 0.02630670 0.00000000 1.0 0.03946005 0.03946005 0.00000000 1.0 0.05261339 0.05261339 0.00000000 1.0 0.06576674 0.06576674 0.00000000 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