! Pwscf input file created with ciftopw.py ! Compound: LiN3 &control calculation = 'bands' prefix = 'LiN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.1727032372146029 celldm(2) = 1.0000000000000000 celldm(3) = 1.5242828526901178 celldm(4) = 0.2575732702239056 celldm(5) = 0.2575732702239056 celldm(6) = 0.4837840909170786 nat = 4 ntyp = 2 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 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 465 0.00000000 0.00000000 0.00000000 1.0 0.00847458 0.00847458 0.00000000 1.0 0.01694915 0.01694915 0.00000000 1.0 0.02542373 0.02542373 0.00000000 1.0 0.03389831 0.03389831 0.00000000 1.0 0.04237288 0.04237288 0.00000000 1.0 0.05084746 0.05084746 0.00000000 1.0 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