! Pwscf input file created with ciftopw.py ! Compound: SrN6 &control calculation = 'bands' prefix = 'SrN6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5770723369526198 celldm(2) = 0.8060686723597733 celldm(3) = 0.7904340463442896 celldm(4) = 0.2154400209942969 celldm(5) = 0.6167745946482552 celldm(6) = 0.6357775448207528 nat = 14 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Sr 87.6200 Sr.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 320 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.01785714 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.05357143 -0.00000000 0.05357143 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.08928571 -0.00000000 0.08928571 1.0 0.10714286 -0.00000000 0.10714286 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