! Pwscf input file created with ciftopw.py ! Compound: TiAu4 &control calculation = 'bands' prefix = 'TiAu4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4141634866243837 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1592454233920425 celldm(5) = -0.1592454233920425 celldm(6) = -0.6815091532159149 nat = 5 ntyp = 2 ecutwfc = 80.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01428571 1.0 -0.00000000 -0.00000000 0.02857143 1.0 -0.00000000 -0.00000000 0.04285714 1.0 -0.00000000 -0.00000000 0.05714286 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 0.08571429 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