! Pwscf input file created with ciftopw.py ! Compound: Cs2LiMnO4 &control calculation = 'bands' prefix = 'Cs2LiMnO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6821527489289210 celldm(2) = 1.0000000000000000 celldm(3) = 1.2170868924012601 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6055510380783459 nat = 16 ntyp = 4 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.00943696 0.00943696 0.00000000 1.0 0.01887391 0.01887391 0.00000000 1.0 0.02831087 0.02831087 0.00000000 1.0 0.03774783 0.03774783 0.00000000 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