! Pwscf input file created with ciftopw.py ! Compound: LiH2N &control calculation = 'bands' prefix = 'LiH2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 4.4983793332551603 celldm(2) = 1.5251214061265983 celldm(3) = 1.6312404429433212 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 616 0.00000000 0.00000000 0.00000000 1.0 0.00757576 -0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.00000000 1.0 0.02272727 -0.00000000 0.00000000 1.0 0.03030303 -0.00000000 0.00000000 1.0 0.03787879 0.00000000 0.00000000 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