! Pwscf input file created with ciftopw.py ! Compound: Hg2AsCl2 &control calculation = 'bands' prefix = 'Hg2AsCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2648310690363473 celldm(2) = 1.0000000000000000 celldm(3) = 1.1012897766188816 celldm(4) = 0.1140547058430665 celldm(5) = 0.1140547058430665 celldm(6) = 0.4835004049141163 nat = 20 ntyp = 3 ecutwfc = 46.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 202 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 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