! Pwscf input file created with ciftopw.py ! Compound: Na2Mn3O7 &control calculation = 'bands' prefix = 'Na2Mn3O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5082663965300114 celldm(2) = 1.0333172686879919 celldm(3) = 1.1373466745428751 celldm(4) = -0.2718351803227866 celldm(5) = -0.2897150958744168 celldm(6) = -0.3686372907580152 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 -0.00000000 1.0 0.00000000 -0.42857143 -0.00000000 1.0 0.00000000 -0.41071429 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