! Pwscf input file created with ciftopw.py ! Compound: Pd2N &control calculation = 'bands' prefix = 'Pd2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3063505771120001 celldm(2) = 1.5978988603988604 celldm(3) = 1.7318376068376069 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.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 512 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 -0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 -0.00000000 0.00000000 1.0 0.05357143 -0.00000000 0.00000000 1.0 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