! Pwscf input file created with ciftopw.py ! Compound: HgTeO3 &control calculation = 'bands' prefix = 'HgTeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6010278464709984 celldm(2) = 1.1990552207199872 celldm(3) = 1.2150187326926212 celldm(4) = 0.0913278165236977 celldm(5) = 0.4111961937808664 celldm(6) = 0.0504186298961611 nat = 20 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.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 213 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.41379310 0.00000000 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