! Pwscf input file created with ciftopw.py ! Compound: Bi(TeBr2)2 &control calculation = 'bands' prefix = 'BixTeBr2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7194106801399993 celldm(2) = 1.0657024793388430 celldm(3) = 1.2421487603305783 celldm(4) = -0.0514644677560441 celldm(5) = -0.2118365412295569 celldm(6) = -0.0500700049328487 nat = 14 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 457.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-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 185 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.40476190 0.00000000 1.0 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