! Pwscf input file created with ciftopw.py ! Compound: NiHg4 &control calculation = 'bands' prefix = 'NiHg4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8454890873966878 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 5 ntyp = 2 ecutwfc = 43.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.00943396 -0.00943396 0.00943396 1.0 0.01886792 -0.01886792 0.01886792 1.0 0.02830189 -0.02830189 0.02830189 1.0 0.03773585 -0.03773585 0.03773585 1.0 0.04716981 -0.04716981 0.04716981 1.0 0.05660377 -0.05660377 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