! Pwscf input file created with ciftopw.py ! Compound: CsSrN9 &control calculation = 'bands' prefix = 'CsSrN9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9433196343274588 celldm(2) = 1.0000000000000000 celldm(3) = 1.3151689203259409 celldm(4) = 0.3363684674603507 celldm(5) = 0.3363684674603507 celldm(6) = -0.1029972069872561 nat = 22 ntyp = 3 ecutwfc = 80.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 246 0.00000000 0.00000000 0.00000000 1.0 0.01373668 0.01373668 0.00607685 1.0 0.02747335 0.02747335 0.01215370 1.0 0.04121003 0.04121003 0.01823055 1.0 0.05494670 0.05494670 0.02430740 1.0 0.06868338 0.06868338 0.03038425 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