! Pwscf input file created with ciftopw.py ! Compound: Na4TlAu &control calculation = 'bands' prefix = 'Na4TlAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.0350526892954974 celldm(2) = 0.9440474730874852 celldm(3) = 0.4479747230730081 celldm(4) = 0.1086603688616977 celldm(5) = 0.3453941764243684 celldm(6) = 0.8953703744376553 nat = 12 ntyp = 3 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 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 303 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.07812500 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