! Pwscf input file created with ciftopw.py ! Compound: SrAu2 &control calculation = 'bands' prefix = 'SrAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4158015800275123 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6973431074931303 celldm(5) = -0.2315731807273984 celldm(6) = -0.0710837117794710 nat = 6 ntyp = 2 ecutwfc = 42.00000000 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 Sr 87.6200 Sr.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 334 0.00000000 0.00000000 0.00000000 1.0 -0.00736565 0.00736565 0.00736565 1.0 -0.01473130 0.01473130 0.01473130 1.0 -0.02209695 0.02209695 0.02209695 1.0 -0.02946260 0.02946260 0.02946260 1.0 -0.03682826 0.03682826 0.03682826 1.0 -0.04419391 0.04419391 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