! Pwscf input file created with ciftopw.py ! Compound: HgBr2 &control calculation = 'bands' prefix = 'HgBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5442582167135708 celldm(2) = 1.0000000000000000 celldm(3) = 1.0240826560877010 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7573873974529167 nat = 12 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-05 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 326 0.00000000 0.00000000 0.00000000 1.0 0.00729521 0.00729521 0.00000000 1.0 0.01459042 0.01459042 0.00000000 1.0 0.02188563 0.02188563 0.00000000 1.0 0.02918085 0.02918085 0.00000000 1.0 0.03647606 0.03647606 0.00000000 1.0 0.04377127 0.04377127 0.00000000 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