! Pwscf input file created with ciftopw.py ! Compound: Li5ReO6 &control calculation = 'bands' prefix = 'Li5ReO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5063655498323651 celldm(2) = 1.0000000000000000 celldm(3) = 0.9953380132419537 celldm(4) = 0.1716818096225553 celldm(5) = 0.1716818096225553 celldm(6) = -0.4974627472184743 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 Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 357 0.00000000 0.00000000 0.00000000 1.0 0.00758859 0.00758859 0.00129675 1.0 0.01517719 0.01517719 0.00259350 1.0 0.02276578 0.02276578 0.00389025 1.0 0.03035437 0.03035437 0.00518700 1.0 0.03794297 0.03794297 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