! Pwscf input file created with ciftopw.py ! Compound: Li2MnO3 &control calculation = 'bands' prefix = 'Li2MnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2834170579428505 celldm(2) = 1.0000000000000000 celldm(3) = 1.0201782037755349 celldm(4) = 0.1660189797746028 celldm(5) = 0.1660189797746028 celldm(6) = -0.4991799508274755 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.00741146 0.00741146 0.00125527 1.0 0.01482292 0.01482292 0.00251054 1.0 0.02223438 0.02223438 0.00376581 1.0 0.02964584 0.02964584 0.00502108 1.0 0.03705730 0.03705730 0.00627636 1.0 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