! Pwscf input file created with pymatgen.py ! Compound: YN &control calculation = 'bands' prefix = 'YN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9440149713297918 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 405 0.00000000 0.00000000 0.00000000 1.0 0.00819672 0.00000000 0.00819672 1.0 0.01639344 0.00000000 0.01639344 1.0 0.02459016 0.00000000 0.02459016 1.0 0.03278689 0.00000000 0.03278689 1.0 0.04098361 0.00000000 0.04098361 1.0 0.04918033 0.00000000 0.04918033 1.0 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