! Pwscf input file created with ciftopw.py ! Compound: Li3Ni2SbO6 &control calculation = 'bands' prefix = 'Li3Ni2SbO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7866486431291104 celldm(2) = 1.0000000000000000 celldm(3) = 0.9959311978475016 celldm(4) = 0.1686343620682509 celldm(5) = 0.1686343620682509 celldm(6) = -0.4992412082829041 nat = 12 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 Sb 121.7600 Sb.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 346 0.00000000 0.00000000 0.00000000 1.0 0.00794052 0.00794052 0.00133360 1.0 0.01588105 0.01588105 0.00266719 1.0 0.02382157 0.02382157 0.00400079 1.0 0.03176210 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