! Pwscf input file created with pymatgen.py ! Compound: TePt &control calculation = 'bands' prefix = 'TePt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3093391872759188 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.8417116106508035 celldm(5) = 0.8417116106508035 celldm(6) = 0.8417116106508032 nat = 4 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 309 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 -0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 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