! Pwscf input file created with ciftopw.py ! Compound: NaHg &control calculation = 'bands' prefix = 'NaHg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2512044979139052 celldm(2) = 1.0000000000000002 celldm(3) = 0.8036330145632991 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3850102486197375 nat = 8 ntyp = 2 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01128150 0.01128150 0.00000000 1.0 0.02256301 0.02256301 0.00000000 1.0 0.03384451 0.03384451 0.00000000 1.0 0.04512602 0.04512602 0.00000000 1.0 0.05640752 0.05640752 0.00000000 1.0 0.06768903 0.06768903 0.00000000 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