! Pwscf input file created with ciftopw.py ! Compound: Ta(TeBr3)2 &control calculation = 'bands' prefix = 'TaxTeBr3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8671442591009999 celldm(2) = 1.0433250110148335 celldm(3) = 1.8209722426200623 celldm(4) = 0.0921967992962922 celldm(5) = 0.1400372197710411 celldm(6) = 0.0817645613444448 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 182 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 0.00000000 1.0 0.39583333 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