1<UPF version="2.0.1"> 2 <PP_INFO> 3 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) 4 Author: ADC 5 Generation date: 15Feb2010 6 Pseudopotential type: USPP 7 Element: Au 8 Functional: LDA 9 10 Suggested minimum cutoff for wavefunctions: 23. Ry 11 Suggested minimum cutoff for charge density: 297. Ry 12 The Pseudo was generated with a Scalar-Relativistic Calculation 13 L component and cutoff radius for Local Potential: 0 2.5000 14 15 Valence configuration: 16 nl pn l occ Rcut Rcut US E pseu 17 6P 2 1 0.00 3.300 3.300 -0.065163 18 5D 3 2 10.00 1.800 2.400 -0.523090 19 6S 1 0 1.00 3.718 3.950 -0.447624 20 Generation configuration: 21 6P 2 1 0.00 3.300 3.300 -0.065163 22 5D 3 2 10.00 1.800 2.400 -0.523089 23 5D 3 2 0.00 1.800 2.400 -0.300000 24 6S 1 0 1.00 2.500 2.500 -0.447622 25 26 Pseudization used: rrkj 27 </PP_INFO> 28 <!-- --> 29 <!-- END OF HUMAN READABLE SECTION --> 30 <!-- --> 31 <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)' 32 author="ADC" 33 date="15Feb2010" 34 comment="" 35 element="Au" 36 pseudo_type="USPP" 37 relativistic="scalar" 38 is_ultrasoft="T" 39 is_paw="F" 40 is_coulomb="F" 41 has_so="F" 42 has_wfc="T" 43 has_gipaw="F" 44 core_correction="F" 45 functional="LDA " 46 z_valence="1.100000000000000E+001" 47 total_psenergy="-6.652153959829371E+001" 48 wfc_cutoff="2.278263766196461E+001" 49 rho_cutoff="2.965868509776528E+002" 50 l_max="2" 51 l_max_rho="4" 52 l_local="0" 53 mesh_size="1279" 54 number_of_wfc="3" 55 number_of_proj="3"/> 56 <PP_MESH dx="1.250000000000000E-002" mesh="1279" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002" 57zmesh="7.900000000000000E+001"> 58 <PP_R type="real" size="1279" columns="4"> 59 1.154280969056350E-005 1.168800036289902E-005 1.183501730907066E-005 1.198388350077537E-005 60 1.213462219865848E-005 1.228725695594821E-005 1.244181162213593E-005 1.259831034670267E-005 61 1.275677758289254E-005 1.291723809153360E-005 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1.291125255577943E-035 4.497744033417785E-036 7157 1.545945933866541E-036 5.241959830042250E-037 1.753148059255490E-037 5.782209039624944E-038 7158 1.880369040394197E-038 6.028223927156122E-039 1.904822642252238E-039 5.931431532984290E-040 7159 1.819802428722132E-040 5.500062569574323E-041 1.637222121138310E-041 4.799113763438424E-042 7160 1.384980932014085E-042 3.934328658603966E-043 1.099905281199466E-043 3.025592117431429E-044 7161 8.187427193442752E-045 2.179098825082438E-045 5.703062199131922E-046 1.467402176353640E-046 7162 3.711137867227415E-047 9.223329824221218E-048 2.252142003523397E-048 5.401752037048712E-049 7163 1.272350047480495E-049 2.942474377413152E-050 6.679633905401524E-051 1.488075756009386E-051 7164 3.252573169084019E-052 6.973562772651949E-053 1.466231697398555E-053 3.022484370021539E-054 7165 6.107044341065116E-055 1.209189185519539E-055 2.345540054893537E-056 7166 </PP_RHOATOM> 7167</UPF> 7168