! Pwscf input file created with ciftopw.py ! Compound: Li2NiO3 &control calculation = 'bands' prefix = 'Li2NiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2282724391149209 celldm(2) = 1.0000000000000000 celldm(3) = 1.0175714302426284 celldm(4) = 0.1634498845634839 celldm(5) = 0.1634498845634839 celldm(6) = -0.4969219670096890 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 364 0.00000000 0.00000000 0.00000000 1.0 0.00742264 0.00742264 0.00123455 1.0 0.01484528 0.01484528 0.00246910 1.0 0.02226792 0.02226792 0.00370364 1.0 0.02969056 0.02969056 0.00493819 1.0 0.03711319 0.03711319 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