! Pwscf input file created with ciftopw.py ! Compound: HgF &control calculation = 'bands' prefix = 'HgF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4012197738122687 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8159960220108073 celldm(5) = -0.8159960220108073 celldm(6) = 0.6319920440216150 nat = 4 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00819672 1.0 -0.00000000 0.00000000 0.01639344 1.0 -0.00000000 -0.00000000 0.02459016 1.0 -0.00000000 0.00000000 0.03278689 1.0 -0.00000000 -0.00000000 0.04098361 1.0 -0.00000000 -0.00000000 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