! Pwscf input file created with ciftopw.py ! Compound: ZnAu3 &control calculation = 'bands' prefix = 'ZnAu3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5934385993835036 celldm(2) = 1.0000000000000000 celldm(3) = 0.6370667007415057 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7977254490686202 nat = 16 ntyp = 2 ecutwfc = 45.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-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 300 0.00000000 0.00000000 0.00000000 1.0 0.00869154 0.00869154 0.00000000 1.0 0.01738308 0.01738308 0.00000000 1.0 0.02607462 0.02607462 0.00000000 1.0 0.03476615 0.03476615 0.00000000 1.0 0.04345769 0.04345769 0.00000000 1.0 0.05214923 0.05214923 0.00000000 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