! Pwscf input file created with pymatgen.py ! Compound: AlN &control calculation = 'bands' prefix = 'AlN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.4935881622528662 celldm(2) = 1.0000000000000002 celldm(3) = 1.2968331021756840 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3517963584729846 nat = 4 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Al 26.9815 Al.rel-pbe-nl-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 584 0.00000000 0.00000000 0.00000000 1.0 0.00520955 0.00520955 0.00000000 1.0 0.01041910 0.01041910 0.00000000 1.0 0.01562866 0.01562866 0.00000000 1.0 0.02083821 0.02083821 0.00000000 1.0 0.02604776 0.02604776 0.00000000 1.0 0.03125731 0.03125731 0.00000000 1.0 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