! Pwscf input file created with ciftopw.py ! Compound: Hg2As3Br &control calculation = 'bands' prefix = 'Hg2As3Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6475493722866226 celldm(2) = 1.0000000000000000 celldm(3) = 1.3155260149113650 celldm(4) = 0.1063341714702744 celldm(5) = 0.1063341714702744 celldm(6) = -0.1383202273761606 nat = 12 ntyp = 3 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 As 74.9216 As.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 255 0.00000000 0.00000000 0.00000000 1.0 0.01254982 0.01254982 0.00175554 1.0 0.02509964 0.02509964 0.00351107 1.0 0.03764946 0.03764946 0.00526661 1.0 0.05019928 0.05019928 0.00702214 1.0 0.06274910 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