! Pwscf input file created with ciftopw.py ! Compound: Na2Au &control calculation = 'bands' prefix = 'Na2Au' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2003639304142819 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2170032390984040 celldm(5) = -0.2170032390984040 celldm(6) = -0.5659935218031916 nat = 6 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 424.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 -0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 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