! Pwscf input file created with ciftopw.py ! Compound: CaAu2 &control calculation = 'bands' prefix = 'CaAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0286297294540923 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6893722670062630 celldm(5) = -0.2631072682265336 celldm(6) = -0.0475204647672034 nat = 6 ntyp = 2 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 347 0.00000000 0.00000000 0.00000000 1.0 -0.00720720 0.00720720 0.00720720 1.0 -0.01441441 0.01441441 0.01441441 1.0 -0.02162161 0.02162161 0.02162161 1.0 -0.02882881 0.02882881 0.02882881 1.0 -0.03603602 0.03603602 0.03603602 1.0 -0.04324322 0.04324322 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