! Pwscf input file created with pymatgen.py ! Compound: NaGeAu &control calculation = 'bands' prefix = 'NaGeAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7173743625695916 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6960316609475167 celldm(5) = -0.1856182523358372 celldm(6) = -0.1183500867166460 nat = 6 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-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 354 0.00000000 0.00000000 0.00000000 1.0 -0.00700402 0.00700402 0.00700402 1.0 -0.01400804 0.01400804 0.01400804 1.0 -0.02101206 0.02101206 0.02101206 1.0 -0.02801609 0.02801609 0.02801609 1.0 -0.03502011 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