Generated using "atomic" code by A. Dal Corso v.6.3 Author: ADC Generation date: 4Sep2018 Pseudopotential type: USPP Element: Au Functional: PBESOL Suggested minimum cutoff for wavefunctions: 64. Ry Suggested minimum cutoff for charge density: 414. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.4000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 0.900 1.500 -7.950699 6S 2 0 1.00 0.900 1.500 -0.427595 5P 2 1 2.00 0.900 1.300 -5.284248 5P 2 1 4.00 0.900 1.300 -4.068134 5D 3 2 4.00 1.400 1.600 -0.577981 5D 3 2 6.00 1.400 1.600 -0.465556 Generation configuration: 5S 1 0 2.00 0.900 1.500 -7.950703 6S 2 0 1.00 0.900 1.500 -0.427598 5P 2 1 2.00 0.900 1.300 -5.284248 5P 2 1 4.00 0.900 1.300 -4.068114 6P 3 1 0.00 0.900 1.300 -2.500000 6P 3 1 0.00 0.900 1.300 -2.500000 5D 3 2 4.00 1.400 1.600 -0.577984 5D 3 2 6.00 1.400 1.600 -0.465546 5D 3 2 0.00 1.400 1.600 0.050000 5D 3 2 0.00 1.400 1.600 0.050000 Pseudization used: troullier-martins &input title='Au', zed=79., rel=2, config='[Xe] 4f14 6s1 6p0 5d10', iswitch=3, dft='PBESOL' / &inputp lpaw=.false., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Au.rel-pbesol-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.4, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.2, tm=.true. / 6 5S 1 0 2.00 0.00 0.90 1.50 0.0 6S 2 0 1.00 0.00 0.90 1.50 0.0 5P 2 1 6.00 0.00 0.90 1.30 0.0 6P 3 1 0.00 -2.50 0.90 1.30 0.0 5D 3 2 10.00 0.00 1.40 1.60 0.0 5D 3 2 0.00 0.05 1.40 1.60 0.0 1.154280969056350e-5 1.168800036289901e-5 1.183501730907066e-5 1.198388350077537e-5 1.213462219865848e-5 1.228725695594822e-5 1.244181162213593e-5 1.259831034670267e-5 1.275677758289254e-5 1.291723809153360e-5 1.307971694490680e-5 1.324423953066353e-5 1.341083155579253e-5 1.357951905063667e-5 1.375032837296023e-5 1.392328621206732e-5 1.409841959297220e-5 1.427575588062193e-5 1.445532278417225e-5 1.463714836131719e-5 1.482126102267309e-5 1.500768953621788e-5 1.519646303178609e-5 1.538761100562044e-5 1.558116332498077e-5 1.577715023281075e-5 1.597560235246347e-5 1.617655069248638e-5 1.638002665146643e-5 1.658606202293620e-5 1.679468900034166e-5 1.700594018207249e-5 1.721984857655562e-5 1.743644760741287e-5 1.765577111868353e-5 1.787785338011243e-5 1.810272909250474e-5 1.833043339314805e-5 1.856100186130257e-5 1.879447052376059e-5 1.903087586047560e-5 1.927025481026243e-5 1.951264477656899e-5 1.975808363332066e-5 2.000660973083819e-5 2.025826190182993e-5 2.051307946745958e-5 2.077110224349020e-5 2.103237054650549e-5 2.129692520020938e-5 2.156480754180473e-5 2.183605942845244e-5 2.211072324381164e-5 2.238884190466229e-5 2.267045886761101e-5 2.295561813588120e-5 2.324436426618870e-5 2.353674237570381e-5 2.383279814910098e-5 2.413257784569717e-5 2.443612830667986e-5 2.474349696242617e-5 2.505473183991389e-5 2.536988157022581e-5 2.568899539614853e-5 2.601212317986657e-5 2.633931541075353e-5 2.667062321326119e-5 2.700609835490769e-5 2.734579325436651e-5 2.768976098965677e-5 2.803805530643692e-5 2.839073062640257e-5 2.874784205578996e-5 2.910944539398653e-5 2.947559714224954e-5 2.984635451253459e-5 3.022177543643511e-5 3.060191857423423e-5 3.098684332407067e-5 3.137660983121973e-5 3.177127899749112e-5 3.217091249074505e-5 3.257557275452785e-5 3.298532301782910e-5 3.340022730496103e-5 3.382035044556266e-5 3.424575808472945e-5 3.467651669327048e-5 3.511269357809479e-5 3.555435689272801e-5 3.600157564796161e-5 3.645441972263599e-5 3.691295987455908e-5 3.737726775156261e-5 3.784741590269697e-5 3.832347778956728e-5 3.880552779781193e-5 3.929364124872543e-5 3.978789441102760e-5 4.028836451278059e-5 4.079512975345604e-5 4.130826931615378e-5 4.182786337997445e-5 4.235399313254774e-5 4.288674078271787e-5 4.342618957338905e-5 4.397242379453232e-5 4.452552879635606e-5 4.508559100264215e-5 4.565269792424976e-5 4.622693817278916e-5 4.680840147446749e-5 4.739717868410861e-5 4.799336179934946e-5 4.859704397501473e-5 4.920831953767253e-5 4.982728400037320e-5 5.045403407757330e-5 5.108866770024757e-5 5.173128403119071e-5 5.238198348051187e-5 5.304086772132378e-5 5.370803970562962e-5 5.438360368040937e-5 5.506766520390847e-5 5.576033116213173e-5 5.646170978554432e-5 5.717191066598312e-5 5.789104477378066e-5 5.861922447510438e-5 5.935656354951407e-5 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