! Pwscf input file created with ciftopw.py ! Compound: HgTe &control calculation = 'bands' prefix = 'HgTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8363670185671470 celldm(2) = 1.0000000000000002 celldm(3) = 1.2310616834290300 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1003081160140742 nat = 4 ntyp = 2 ecutwfc = 43.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.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 426 0.00000000 0.00000000 0.00000000 1.0 0.00873881 0.00873881 0.00000000 1.0 0.01747762 0.01747762 0.00000000 1.0 0.02621643 0.02621643 0.00000000 1.0 0.03495524 0.03495524 0.00000000 1.0 0.04369405 0.04369405 0.00000000 1.0 0.05243287 0.05243287 0.00000000 1.0 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