! Pwscf input file created with ciftopw.py ! Compound: Cs5Nb2S4Cl9 &control calculation = 'bands' prefix = 'Cs5Nb2S4Cl9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.4713868946752768 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7545018076318746 celldm(5) = -0.5033731323721625 celldm(6) = 0.2578749400040375 nat = 20 ntyp = 4 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 217 0.00000000 0.00000000 0.00000000 1.0 -0.01106638 0.01106638 0.01106638 1.0 -0.02213276 0.02213276 0.02213276 1.0 -0.03319914 0.03319914 0.03319914 1.0 -0.04426552 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