! Pwscf input file created with ciftopw.py ! Compound: CsS3 &control calculation = 'bands' prefix = 'CsS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8250203686299997 celldm(2) = 1.9657387580299783 celldm(3) = 2.4689507494646681 celldm(4) = 0.0894158105394686 celldm(5) = 0.0906325801977801 celldm(6) = 0.0136131476707497 nat = 16 ntyp = 2 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.50000000 0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.42647059 0.00000000 0.00000000 1.0 0.41176471 0.00000000 0.00000000 1.0 0.39705882 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