! Pwscf input file created with ciftopw.py ! Compound: CsTaGeS5 &control calculation = 'bands' prefix = 'CsTaGeS5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2507586348679993 celldm(2) = 1.0270964061608669 celldm(3) = 1.3215915573302908 celldm(4) = 0.3656891447750544 celldm(5) = 0.2203569628862205 celldm(6) = 0.2630312144579745 nat = 16 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.50000000 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.45833333 -0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 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