! Pwscf input file created with ciftopw.py ! Compound: K3SiTe3 &control calculation = 'bands' prefix = 'K3SiTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7736308130168688 celldm(2) = 1.0000000000000000 celldm(3) = 1.0664850061151236 celldm(4) = 0.2655353734227240 celldm(5) = 0.2655353734227240 celldm(6) = -0.3314422016977874 nat = 14 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 211 0.00000000 0.00000000 0.00000000 1.0 0.01444356 0.01444356 0.00409027 1.0 0.02888713 0.02888713 0.00818053 1.0 0.04333069 0.04333069 0.01227080 1.0 0.05777425 0.05777425 0.01636106 1.0 0.07221781 0.07221781 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