! Pwscf input file created with ciftopw.py ! Compound: LiMnO4 &control calculation = 'bands' prefix = 'LiMnO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4921396636519990 celldm(2) = 1.0000000000000002 celldm(3) = 1.2659922693643120 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3974735579147639 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 350 0.00000000 0.00000000 0.00000000 1.0 0.00872655 0.00872655 0.00000000 1.0 0.01745310 0.01745310 0.00000000 1.0 0.02617965 0.02617965 0.00000000 1.0 0.03490620 0.03490620 0.00000000 1.0 0.04363275 0.04363275 0.00000000 1.0 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