! Pwscf input file created with ciftopw.py ! Compound: ReTe2 &control calculation = 'bands' prefix = 'ReTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3739257759719994 celldm(2) = 1.0489058442726726 celldm(3) = 1.1472205253512522 celldm(4) = 0.3195661568646168 celldm(5) = 0.3818770497656745 celldm(6) = 0.4279944216057120 nat = 12 ntyp = 2 ecutwfc = 54.00000000 ecutrho = 290.00000000 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 Re 186.2070 Re.rel-pbe-spn-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 209 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 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