! Pwscf input file created with pymatgen.py ! Compound: HgTe &control calculation = 'bands' prefix = 'HgTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8973919070289913 celldm(2) = 1.0000000000000002 celldm(3) = 1.2208311439244632 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0983549140583375 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-08 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 422 0.00000000 0.00000000 0.00000000 1.0 0.00892601 0.00892601 0.00000000 1.0 0.01785201 0.01785201 0.00000000 1.0 0.02677802 0.02677802 0.00000000 1.0 0.03570402 0.03570402 0.00000000 1.0 0.04463003 0.04463003 0.00000000 1.0 0.05355603 0.05355603 0.00000000 1.0 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