! Pwscf input file created with ciftopw.py ! Compound: Ba2MnO3 &control calculation = 'bands' prefix = 'Ba2MnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2558949706522586 celldm(2) = 1.0000000000000000 celldm(3) = 1.9592814885998522 celldm(4) = 0.0293983621036664 celldm(5) = 0.0293983621036664 celldm(6) = -0.5937482572328815 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 0.00922723 0.00922723 0.00053149 1.0 0.01845446 0.01845446 0.00106297 1.0 0.02768169 0.02768169 0.00159446 1.0 0.03690892 0.03690892 0.00212594 1.0 0.04613615 0.04613615 0.00265743 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