! Pwscf input file created with ciftopw.py ! Compound: Cs3CoCl5 &control calculation = 'bands' prefix = 'Cs3CoCl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.2902967338079918 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5600220557826203 celldm(5) = -0.5600220557826203 celldm(6) = 0.1200441115652413 nat = 18 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 187 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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