! Pwscf input file created with ciftopw.py ! Compound: KNaMnO2 &control calculation = 'bands' prefix = 'KNaMnO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7225044351962406 celldm(2) = 1.0000000000000002 celldm(3) = 1.0302326500624894 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0370690364829935 nat = 20 ntyp = 4 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 K 39.0983 K.rel-pbe-spn-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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.01460994 0.01460994 0.00000000 1.0 0.02921988 0.02921988 0.00000000 1.0 0.04382982 0.04382982 0.00000000 1.0 0.05843976 0.05843976 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