! Pwscf input file created with pymatgen.py ! Compound: Sb2TeSe2 &control calculation = 'bands' prefix = 'Sb2TeSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.1131421869999691 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9173563087032467 celldm(5) = 0.9173563087032467 celldm(6) = 0.9173563087032466 nat = 5 ntyp = 3 ecutwfc = 36.00000000 ecutrho = 242.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se_MT_PBE.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01111111 -0.00000000 0.00000000 1.0 0.02222222 -0.00000000 0.00000000 1.0 0.03333333 -0.00000000 0.00000000 1.0 0.04444444 -0.00000000 0.00000000 1.0 0.05555556 -0.00000000 -0.00000000 1.0 0.06666667 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