Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Author: ADC Generation date: 11Sep2012 Pseudopotential type: USPP Element: Au Functional: LDA Suggested minimum cutoff for wavefunctions: 27. Ry Suggested minimum cutoff for charge density: 391. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential according to Troullier-Martins recipe, cutoff radius: 2.4000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 6S 1 0 1.00 1.900 2.300 -0.448816 6P 2 1 0.00 2.000 2.400 -0.097730 6P 2 1 0.00 2.000 2.400 -0.055899 5D 3 2 4.00 1.800 2.200 -0.594215 5D 3 2 6.00 1.800 2.200 -0.481206 Generation configuration: 6S 1 0 1.00 1.900 2.300 -0.448815 6S 1 0 0.00 1.700 2.300 2.300000 6P 2 1 0.00 2.000 2.400 -0.097731 6P 2 1 0.00 2.000 2.400 -0.055899 6P 2 1 0.00 1.800 2.400 3.600000 6P 2 1 0.00 1.800 2.400 3.600000 5D 3 2 4.00 1.800 2.200 -0.594215 5D 3 2 6.00 1.800 2.200 -0.481205 5D 3 2 0.00 1.100 2.200 -0.300000 5D 3 2 0.00 1.100 2.200 -0.300000 Pseudization used: troullier-martins title='Au', zed=79., rel=2, config='[Xe] 4f14 5d10.0 6s1.0 6p0.0', iswitch=3, dft='LDA' / &inputp pseudotype=3, file_pseudopw='Au.rel-pz-dn-rrkjus_psl.0.1.UPF', author='ADC', lloc=-2, rcloc=2.4, which_augfun='PSQ', rmatch_augfun=0.95, nlcc=.true., new_core_ps=.true., rcore=1.6, tm=.true. / 6 6S 1 0 1.00 0.00 1.90 2.30 0.0 6S 1 0 0.00 2.30 1.70 2.30 0.0 6P 2 1 0.00 0.00 2.00 2.40 0.0 6P 2 1 0.00 3.60 1.80 2.40 0.0 5D 3 2 10.00 0.00 1.80 2.20 0.0 5D 3 2 0.00 -0.30 1.10 2.20 0.0 1.154280969056350E-005 1.168800036289902E-005 1.183501730907066E-005 1.198388350077537E-005 1.213462219865848E-005 1.228725695594821E-005 1.244181162213593E-005 1.259831034670267E-005 1.275677758289254E-005 1.291723809153360E-005 1.307971694490680E-005 1.324423953066353E-005 1.341083155579253E-005 1.357951905063667E-005 1.375032837296023E-005 1.392328621206732E-005 1.409841959297219E-005 1.427575588062193E-005 1.445532278417225E-005 1.463714836131719E-005 1.482126102267309E-005 1.500768953621788E-005 1.519646303178609E-005 1.538761100562044E-005 1.558116332498077E-005 1.577715023281075E-005 1.597560235246348E-005 1.617655069248639E-005 1.638002665146643E-005 1.658606202293620E-005 1.679468900034167E-005 1.700594018207249E-005 1.721984857655562E-005 1.743644760741288E-005 1.765577111868353E-005 1.787785338011243E-005 1.810272909250474E-005 1.833043339314805E-005 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