! Pwscf input file created with ciftopw.py ! Compound: BaMnO3 &control calculation = 'bands' prefix = 'BaMnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7405732238439651 celldm(2) = 1.0000000000000002 celldm(3) = 0.8459679302905893 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999999999999998 nat = 10 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-08 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 358 0.00000000 0.00000000 0.00000000 1.0 0.00900901 0.00900901 0.00000000 1.0 0.01801802 0.01801802 0.00000000 1.0 0.02702703 0.02702703 0.00000000 1.0 0.03603604 0.03603604 0.00000000 1.0 0.04504505 0.04504505 0.00000000 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