Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: ADC Generation date: 1Jul2006 Au 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0 2.5000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 5D 3 2 10.00 1.80000000000 2.40000000000 -0.50544221016 5D 3 2 0.00 1.80000000000 2.40000000000 -0.30000000000 6P 2 1 0.00 3.30000000000 3.30000000000 -0.05660928042 6S 1 0 1.00 2.50000000000 2.50000000000 -0.42349308894 0 Version Number Au Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -67.71546830712 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1279 Number of points in mesh 3 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6P 1 0.00 6S 0 1.00 1.15428096906E-05 1.16880003629E-05 1.18350173091E-05 1.19838835008E-05 1.21346221987E-05 1.22872569559E-05 1.24418116221E-05 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6.51698519911E-04 6.68194632393E-04 6.85108247692E-04 7.02449976927E-04 7.20230579737E-04 7.38461216263E-04 7.57153241638E-04 7.76318372389E-04 7.95968532130E-04 8.16116004823E-04 8.36773384242E-04 8.57953593594E-04 8.79669813189E-04 9.01935635267E-04 9.24764956687E-04 9.48172041089E-04 9.72171490028E-04 9.96778303479E-04 1.02200785989E-03 1.04787588222E-03 1.07439853689E-03 1.10159240967E-03 1.12947443913E-03 1.15806204968E-03 1.18737311320E-03 1.21742589231E-03 1.24823918986E-03 1.27983218567E-03 1.31222467536E-03 1.34543682514E-03 1.37948936898E-03 1.41440363255E-03 1.45020131302E-03 1.48690480517E-03 1.52453705714E-03 1.56312143138E-03 1.60268218422E-03 1.64324383904E-03 1.68483182123E-03 1.72747204054E-03 1.77119110695E-03 1.81601630510E-03 1.86197560856E-03 1.90909769019E-03 1.95741196507E-03 2.00694853300E-03 2.05773837136E-03 2.10981307050E-03 2.16320520672E-03 2.21794802964E-03 2.27407569795E-03 2.33162323438E-03 2.39062651133E-03 2.45112232000E-03 2.51314842491E-03 2.57674345130E-03 2.64194708371E-03 2.70879999475E-03 2.77734381968E-03 2.84762131454E-03 2.91967629378E-03 2.99355367937E-03 3.06929949003E-03 3.14696095803E-03 3.22658645944E-03 3.30822565552E-03 3.39192936623E-03 3.47774979572E-03 3.56574036597E-03 3.65595589986E-03 3.74845264426E-03 3.84328812307E-03 3.94052153100E-03 4.04021292657E-03 4.14242608605E-03 4.24722180916E-03 4.35466727436E-03 4.46482907812E-03 4.57777637521E-03 4.69357851303E-03 4.81230779308E-03 4.93403673427E-03 5.05884383591E-03 5.18680581321E-03 5.31800124456E-03 5.45251235770E-03 5.59042146432E-03 5.73181811788E-03 5.87678600428E-03 6.02541653810E-03 6.17780423902E-03 6.33404056201E-03 6.49422418476E-03 6.65845644671E-03 6.82683461148E-03 6.99946788801E-03 7.17646099741E-03 7.35792499374E-03 7.54397231028E-03 7.73471680106E-03 7.93027959305E-03 8.13077968700E-03 8.33634280209E-03 8.54709618021E-03 8.76316982537E-03 8.98469891131E-03 9.21181866315E-03 9.44467316113E-03 9.68340258032E-03 9.92815832603E-03 1.01790908255E-02 1.04363533607E-02 1.07001095629E-02 1.09705169092E-02 1.12477486653E-02 1.15319719681E-02 1.18233641826E-02 1.21221063424E-02 1.24283802544E-02 1.27423786304E-02 1.30642926323E-02 1.33943226475E-02 1.37326715327E-02 1.40795484240E-02 1.44351675480E-02 1.47997469517E-02 1.51735136622E-02 1.55566951999E-02 1.59495301826E-02 1.63522583571E-02 1.67651297663E-02 1.71883962555E-02 1.76223194702E-02 1.80671660189E-02 1.85232085900E-02 1.89907290727E-02 1.94700116148E-02 1.99613531564E-02 2.04650536135E-02 2.09814218032E-02 2.15107751874E-02 2.20534367666E-02 2.26097392905E-02 2.31800231748E-02 2.37646374219E-02 2.43639384812E-02 2.49782933099E-02 2.56080762363E-02 2.62536724547E-02 2.69154741282E-02 2.75938860730E-02 2.82893203205E-02 2.90022002335E-02 2.97329598508E-02 3.04820426528E-02 3.12499034935E-02 3.20370087958E-02 3.28438351079E-02 3.36708719733E-02 3.45186192071E-02 3.53875903680E-02 3.62783097704E-02 3.71913159876E-02 3.81271591882E-02 3.90864039792E-02 4.00696272803E-02 4.10774211360E-02 4.21103906815E-02 4.31691565843E-02 4.42543532588E-02 4.53666311118E-02 4.65066557094E-02 4.76751082020E-02 4.88726865673E-02 5.01001040905E-02 5.13580940243E-02 5.26474014911E-02 5.39687932483E-02 5.53230568448E-02 5.67109893197E-02 5.81334143145E-02 5.95911712881E-02 6.10851242351E-02 6.26161449651E-02 6.41851418160E-02 6.57930324306E-02 6.74407567994E-02 6.91292848572E-02 7.08595988364E-02 7.26327078880E-02 7.44496437191E-02 7.63114670853E-02 7.82192493247E-02 8.01740985979E-02 8.21771444541E-02 8.42295383631E-02 8.63324646055E-02 8.84871238511E-02 9.06947531566E-02 9.29566120134E-02 9.52739894892E-02 9.76482019228E-02 1.00080593500E-01 1.02572541663E-01 1.05125448043E-01 1.07740749697E-01 1.10419912608E-01 1.13164433460E-01 1.15975839439E-01 1.18855695220E-01 1.21805592695E-01 1.24827159805E-01 1.27922058497E-01 1.31091983124E-01 1.34338666438E-01 1.37663870900E-01 1.41069401556E-01 1.44557092582E-01 1.48128820081E-01 1.51786495153E-01 1.55532066106E-01 1.59367519417E-01 1.63294880107E-01 1.67316211141E-01 1.71433615441E-01 1.75649235106E-01 1.79965249080E-01 1.84383880635E-01 1.88907390714E-01 1.93538079593E-01 1.98278289203E-01 2.03130403292E-01 2.08096843554E-01 2.13180075508E-01 2.18382602054E-01 2.23706970455E-01 2.29155764362E-01 2.34731613793E-01 2.40437182285E-01 2.46275178755E-01 2.52248348423E-01 2.58359478059E-01 2.64611391827E-01 2.71006952290E-01 2.77549058734E-01 2.84240649989E-01 2.91084696864E-01 2.98084208027E-01 3.05242223762E-01 3.12561819560E-01 3.20046099416E-01 3.27698197921E-01 3.35521279671E-01 3.43518532205E-01 3.51693170494E-01 3.60048430827E-01 3.68587568296E-01 3.77313857675E-01 3.86230587317E-01 3.95341057662E-01 4.04648578764E-01 4.14156465037E-01 4.23868034443E-01 4.33786601472E-01 4.43915475894E-01 4.54257956718E-01 4.64817327168E-01 4.75596851372E-01 4.86599767413E-01 4.97829282705E-01 5.09288566197E-01 5.20980745064E-01 5.32908894336E-01 5.45076031995E-01 5.57485110197E-01 5.70139007763E-01 5.83040521227E-01 5.96192355117E-01 6.09597113418E-01 6.23257288699E-01 6.37175251204E-01 6.51353238146E-01 6.65793340678E-01 6.80497492696E-01 6.95467456255E-01 7.10704808489E-01 7.26210925908E-01 7.41986970708E-01 7.58033873040E-01 7.74352313958E-01 7.90942709527E-01 8.07805189902E-01 8.24939580849E-01 8.42345384397E-01 8.60021754846E-01 8.77967479822E-01 8.96180954213E-01 9.14660157589E-01 9.33402628890E-01 9.52405439167E-01 9.71665165634E-01 9.91177862738E-01 1.01093903210E+00 1.03094359353E+00 1.05118585202E+00 1.07165946630E+00 1.09235741403E+00 1.11327195759E+00 1.13439460894E+00 1.15571609082E+00 1.17722630099E+00 1.19891427203E+00 1.22076813190E+00 1.24277506383E+00 1.26492126353E+00 1.28719189893E+00 1.30957106563E+00 1.33204174440E+00 1.35458575764E+00 1.37718372469E+00 1.39981501841E+00 1.42245772080E+00 1.44508857911E+00 1.46768296338E+00 1.49021482289E+00 1.51265664574E+00 1.53497941832E+00 1.55715258671E+00 1.57914402146E+00 1.60091998284E+00 1.62244509068E+00 1.64368229726E+00 1.66459286405E+00 1.68513634337E+00 1.70527056536E+00 1.72495163141E+00 1.74413391317E+00 1.76277006170E+00 1.78081102236E+00 1.79820606195E+00 1.81490280504E+00 1.83084728245E+00 1.84598399347E+00 1.86025598188E+00 1.87360492785E+00 1.88597125772E+00 1.89729427194E+00 1.90751229397E+00 1.91656284189E+00 1.92438282313E+00 1.93090875654E+00 1.93607702151E+00 1.93982413775E+00 1.94208707767E+00 1.94280361225E+00 1.94191269492E+00 1.93935488328E+00 1.93507280236E+00 1.92901165215E+00 1.92111975906E+00 1.91134917681E+00 1.89965633560E+00 1.88600274356E+00 1.87035574119E+00 1.85268930917E+00 1.83298493312E+00 1.81123252216E+00 1.78743138498E+00 1.76159126033E+00 1.73373340102E+00 1.70389171120E+00 1.67211393082E+00 1.63846286572E+00 1.60301765735E+00 1.56587508368E+00 1.52715088654E+00 1.48698111127E+00 1.44552344995E+00 1.40295857318E+00 1.35949143234E+00 1.31535251726E+00 1.27079904330E+00 1.22611604646E+00 1.18161735924E+00 1.13764643199E+00 1.09457697301E+00 1.05281336207E+00 1.01279080180E+00 9.74975160340E-01 9.39862455529E-01 9.07977933300E-01 8.79874681996E-01 8.56131728103E-01 8.37351555136E-01 8.24156982228E-01 8.17187347160E-01 8.17093928802E-01 8.24534554840E-01 8.40167340977E-01 8.64643509241E-01 8.98599251555E-01 9.42646601436E-01 9.97363301655E-01 1.06328166521E+00 1.14087644615E+00 1.23055176704E+00 1.33262716585E+00 1.44732286799E+00 1.57474441616E+00 1.71486683209E+00 1.86751853281E+00 2.03236526122E+00 2.20889435145E+00 2.39639969525E+00 2.59396782899E+00 2.80046562297E+00 3.01453009387E+00 3.23456092312E+00 3.45871629768E+00 3.68491272633E+00 3.91082951138E+00 4.13391855543E+00 4.35142017957E+00 4.56038559367E+00 4.75770659635E+00 4.94015300352E+00 5.10441816919E+00 5.24717281597E+00 5.36512718743E+00 5.45510129586E+00 5.51410276584E+00 5.53941143919E+00 5.52866955585E+00 5.47997591363E+00 5.39198197290E+00 5.26398740254E+00 5.09603205287E+00 4.88898081250E+00 4.64459723752E+00 4.36560123684E+00 4.05570545514E+00 3.71962427437E+00 3.36304856153E+00 2.99257836529E+00 2.61560468056E+00 2.24013011014E+00 1.87451669305E+00 1.52714731327E+00 1.20598489406E+00 9.18011016983E-01 6.68522701592E-01 4.60262870992E-01 2.92356615669E-01 1.59021790553E-01 5.09755075905E-02 -3.44437754974E-02 -9.78472999132E-02 -1.40094363419E-01 -1.62301796915E-01 -1.65851059599E-01 -1.52392533055E-01 -1.23846584931E-01 -8.24009615549E-02 -3.05040705597E-02 2.91462790365E-02 9.36190926637E-02 1.59771745717E-01 2.24277219373E-01 2.83657299787E-01 3.34321949863E-01 3.72614967458E-01 3.94865977085E-01 3.97448255091E-01 3.76845795250E-01 3.29693449068E-01 2.53136601886E-01 1.42137541410E-01 1.64868883026E-02 -1.64623356154E-03 1.52951848219E-04 -2.41489056855E-05 -5.42258237276E-06 -6.21341782694E-06 -5.16536142716E-06 -4.38974870038E-06 -3.67104672633E-06 -3.02536400618E-06 -2.44574983784E-06 3.30 3.30 6P 4 Number of nonzero Dij 1 1 -2.57926330623E+00 1 2 -2.06963801780E+00 2 2 -1.66194649766E+00 3 3 4.01480485355E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 3.83275565533E-01 Q_int 1.35256865963E-29 1.45791232118E-29 1.57146058437E-29 1.69385245761E-29 1.82577671798E-29 1.96797578735E-29 2.12124991049E-29 2.28646165856E-29 2.46454078334E-29 2.65648944955E-29 2.86338787463E-29 3.08640040786E-29 3.32678208288E-29 3.58588568055E-29 3.86516934190E-29 4.16620477407E-29 4.49068609526E-29 4.84043936862E-29 5.21743287868E-29 5.62378820816E-29 6.06179217743E-29 6.53390971392E-29 7.04279772384E-29 7.59132004431E-29 8.18256355993E-29 8.81985557472E-29 9.50678253693E-29 1.02472102223E-28 1.10453054892E-28 1.19055597283E-28 1.28328141383E-28 1.38322869707E-28 1.49096028960E-28 1.60708246572E-28 1.73224871893E-28 1.86716343949E-28 2.01258587850E-28 2.16933442069E-28 2.33829118998E-28 2.52040701377E-28 2.71670677387E-28 2.92829517408E-28 3.15636295718E-28 3.40219360591E-28 3.66717056596E-28 3.95278503154E-28 4.26064433724E-28 4.59248100355E-28 4.95016248683E-28 5.33570168871E-28 5.75126828394E-28 6.19920093057E-28 6.68202043101E-28 7.20244391825E-28 7.76340014687E-28 8.36804597502E-28 9.01978413005E-28 9.72228235785E-28 1.04794940636E-27 1.12956805600E-27 1.21754350487E-27 1.31237084686E-27 1.41458373586E-27 1.52475738892E-27 1.64351182340E-27 1.77151534616E-27 1.90948831459E-27 2.05820719051E-27 2.21850890979E-27 2.39129559235E-27 2.57753961895E-27 2.77828910341E-27 2.99467379099E-27 3.22791141622E-27 3.47931455582E-27 3.75029801546E-27 4.04238679174E-27 4.35722465432E-27 4.69658339647E-27 5.06237280606E-27 5.45665141319E-27 5.88163807482E-27 6.33972446169E-27 6.83348851779E-27 7.36570896809E-27 7.93938095619E-27 8.55773289991E-27 9.22424465966E-27 9.94266712180E-27 1.07170433073E-26 1.15517311244E-26 1.24514278933E-26 1.34211967810E-26 1.44664952949E-26 1.55932059959E-26 1.68076696030E-26 1.81167206767E-26 1.95277260816E-26 2.10486264442E-26 2.26879808399E-26 2.44550149605E-26 2.63596730329E-26 2.84126737817E-26 3.06255707503E-26 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