! Pwscf input file created with ciftopw.py ! Compound: Zr3AlN &control calculation = 'bands' prefix = 'Zr3AlN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3207901191356992 celldm(2) = 1.0000000000000000 celldm(3) = 1.4994062709015614 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8418692902431638 nat = 10 ntyp = 3 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Al 26.9815 Al.rel-pbe-n-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 358 0.00000000 0.00000000 0.00000000 1.0 0.00532281 0.00532281 0.00000000 1.0 0.01064562 0.01064562 0.00000000 1.0 0.01596843 0.01596843 0.00000000 1.0 0.02129124 0.02129124 0.00000000 1.0 0.02661405 0.02661405 0.00000000 1.0 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