! Pwscf input file created with ciftopw.py ! Compound: CsSiTe3 &control calculation = 'bands' prefix = 'CsSiTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3180170483577278 celldm(2) = 1.0000000000000000 celldm(3) = 1.6536009247536165 celldm(4) = 0.0918146555666027 celldm(5) = 0.0918146555666027 celldm(6) = -0.4776668317318583 nat = 20 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.00000000 0.00000000 0.00000000 1.0 0.01301428 0.01301428 0.00197589 1.0 0.02602856 0.02602856 0.00395178 1.0 0.03904284 0.03904284 0.00592767 1.0 0.05205712 0.05205712 0.00790356 1.0 0.06507140 0.06507140 0.00987945 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