! Pwscf input file created with ciftopw.py ! Compound: YAu &control calculation = 'bands' prefix = 'YAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9688481289491619 celldm(2) = 1.0000000000000000 celldm(3) = 0.8014520027519241 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7927512952887292 nat = 4 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 0.00593406 0.00593406 0.00000000 1.0 0.01186812 0.01186812 0.00000000 1.0 0.01780219 0.01780219 0.00000000 1.0 0.02373625 0.02373625 0.00000000 1.0 0.02967031 0.02967031 0.00000000 1.0 0.03560437 0.03560437 0.00000000 1.0 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