! Pwscf input file created with ciftopw.py ! Compound: BaMnO4 &control calculation = 'bands' prefix = 'BaMnO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3405806118080008 celldm(2) = 1.3347953216374269 celldm(3) = 1.6566154970760230 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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 288 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 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