! Pwscf input file created with ciftopw.py ! Compound: Cs5Nb2S4Br9 &control calculation = 'bands' prefix = 'Cs5Nb2S4Br9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0735031313307424 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7527350611652361 celldm(5) = -0.4702396199005408 celldm(6) = 0.2229746810657767 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 209 0.00000000 0.00000000 0.00000000 1.0 -0.01155945 0.01155945 0.01155945 1.0 -0.02311891 0.02311891 0.02311891 1.0 -0.03467836 0.03467836 0.03467836 1.0 -0.04623782 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