! Pwscf input file created with ciftopw.py ! Compound: NiO2 &control calculation = 'bands' prefix = 'NiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3188891807197578 celldm(2) = 1.0000000000000000 celldm(3) = 1.7061814624384879 celldm(4) = 0.2898770219697918 celldm(5) = 0.2898770219697918 celldm(6) = 0.5001901109243193 nat = 3 ntyp = 2 ecutwfc = 47.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 536 0.00000000 0.00000000 0.00000000 1.0 0.00724638 0.00724638 0.00000000 1.0 0.01449275 0.01449275 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.02898551 0.02898551 0.00000000 1.0 0.03623188 0.03623188 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 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