! Pwscf input file created with ciftopw.py ! Compound: Cs5CoCl5 &control calculation = 'bands' prefix = 'Cs5CoCl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3684306653104770 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5540266248101148 celldm(5) = -0.5540266248101148 celldm(6) = 0.1080532496202296 nat = 22 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02000000 1.0 0.00000000 -0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 -0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 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