! Pwscf input file created with ciftopw.py ! Compound: HgI &control calculation = 'bands' prefix = 'HgI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8133455604632722 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7367473181426670 celldm(5) = -0.7367473181426670 celldm(6) = 0.4734946362853342 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01086957 1.0 -0.00000000 -0.00000000 0.02173913 1.0 -0.00000000 0.00000000 0.03260870 1.0 -0.00000000 -0.00000000 0.04347826 1.0 -0.00000000 -0.00000000 0.05434783 1.0 -0.00000000 0.00000000 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