! Pwscf input file created with ciftopw.py ! Compound: KHg2 &control calculation = 'bands' prefix = 'KHg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2886143648541371 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6851807731076540 celldm(5) = -0.2242319618560021 celldm(6) = -0.0905872650363440 nat = 6 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 307 0.00000000 0.00000000 0.00000000 1.0 -0.00820841 0.00820841 0.00820841 1.0 -0.01641681 0.01641681 0.01641681 1.0 -0.02462522 0.02462522 0.02462522 1.0 -0.03283362 0.03283362 0.03283362 1.0 -0.04104203 0.04104203 0.04104203 1.0 -0.04925044 0.04925044 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