! Pwscf input file created with pymatgen.py ! Compound: HgBr2 &control calculation = 'bands' prefix = 'HgBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8333302266187088 celldm(2) = 1.0000000000000002 celldm(3) = 3.0034593056094825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3653875812219743 nat = 6 ntyp = 2 ecutwfc = 50.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00732393 0.00732393 0.00000000 1.0 0.01464786 0.01464786 0.00000000 1.0 0.02197178 0.02197178 0.00000000 1.0 0.02929571 0.02929571 0.00000000 1.0 0.03661964 0.03661964 0.00000000 1.0 0.04394357 0.04394357 0.00000000 1.0 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