! Pwscf input file created with pymatgen.py ! Compound: P3Au2 &control calculation = 'bands' prefix = 'P3Au2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7246974326665079 celldm(2) = 1.0000000000000000 celldm(3) = 0.5998479298454761 celldm(4) = 0.1186913030610849 celldm(5) = 0.1186913030610849 celldm(6) = -0.7169164029785291 nat = 10 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 303 0.00000000 0.00000000 0.00000000 1.0 0.00882484 0.00882484 0.00062830 1.0 0.01764968 0.01764968 0.00125660 1.0 0.02647452 0.02647452 0.00188490 1.0 0.03529937 0.03529937 0.00251320 1.0 0.04412421 0.04412421 0.00314150 1.0 0.05294905 0.05294905 0.00376980 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