! Pwscf input file created with ciftopw.py ! Compound: Cs6Si2NiO8 &control calculation = 'bands' prefix = 'Cs6Si2NiO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0234245983912977 celldm(2) = 1.0219829650158885 celldm(3) = 1.1707851473511617 celldm(4) = 0.0460603900408523 celldm(5) = 0.0211169142107444 celldm(6) = 0.3407077519439516 nat = 17 ntyp = 4 ecutwfc = 80.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.50000000 -0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.46000000 -0.00000000 0.00000000 1.0 0.44000000 -0.00000000 0.00000000 1.0 0.42000000 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