! Pwscf input file created with ciftopw.py ! Compound: KHg &control calculation = 'bands' prefix = 'KHg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4532942675099996 celldm(2) = 1.0257966616084973 celldm(3) = 1.0713201820940821 celldm(4) = -0.2769792612217223 celldm(5) = -0.2056918110475055 celldm(6) = -0.0486754444956164 nat = 8 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 -0.00000000 1.0 0.00000000 -0.42000000 -0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.38000000 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