! Pwscf input file created with ciftopw.py ! Compound: Ba(Si3N4)2 &control calculation = 'bands' prefix = 'BaxSi3N4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4491919565725517 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7305971083338798 celldm(5) = -0.2752187371898542 celldm(6) = 0.0058158455237341 nat = 15 ntyp = 3 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 313 0.00000000 0.00000000 0.00000000 1.0 -0.00754670 0.00754670 0.00754670 1.0 -0.01509339 0.01509339 0.01509339 1.0 -0.02264009 0.02264009 0.02264009 1.0 -0.03018679 0.03018679 0.03018679 1.0 -0.03773349 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