Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.10000000000 -1.56457876000 6S 6 0 2.00 0.00000000000 2.30000000000 -0.90577645100 6P 6 1 2.00 0.00000000000 2.30000000000 -0.27270041600 0 Version Number Pb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 14.00000000000 Z valence -163.71713694300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 2.00 0.00000000000E+00 6.97811114178E-10 1.41328740082E-09 2.14687605588E-09 2.89903559617E-09 3.67023614587E-09 4.46095973043E-09 5.27170057784E-09 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-2.12326869740E-10 -2.17647384380E-10 -2.23078130904E-10 -2.28660736193E-10 -2.34368874801E-10 -2.40220378035E-10 -2.46217918941E-10 -2.52339989312E-10 -2.58631415249E-10 -2.65064378358E-10 -2.71651773786E-10 -2.78409006974E-10 -2.85297358240E-10 -2.92377338272E-10 -2.99611599506E-10 -3.07018337316E-10 -3.14614048236E-10 -3.22348954387E-10 -3.30303340796E-10 -3.38419638856E-10 -3.46726619779E-10 -3.55246985379E-10 -3.63910567080E-10 -3.72815908320E-10 -3.81903769294E-10 -3.91191624005E-10 -4.00711981116E-10 -4.10390957894E-10 -4.20323338675E-10 -4.30455171396E-10 -4.40808021348E-10 -4.51393107775E-10 -4.62157823917E-10 -4.73186295813E-10 -4.84432278795E-10 -4.95890236955E-10 -5.07617336221E-10 -5.19508004040E-10 -5.31677966956E-10 -5.44067089468E-10 -5.56678826370E-10 -5.69553849326E-10 -5.82584809610E-10 -5.95908091638E-10 -6.09430926695E-10 -6.23173370247E-10 -6.37162032782E-10 -6.51296630443E-10 -6.65695510820E-10 -6.80274087429E-10 -6.95062889976E-10 -7.09996551855E-10 -7.25169748030E-10 -7.40408767524E-10 -7.55870372400E-10 -7.71453337495E-10 -7.87126516621E-10 -8.02958910371E-10 -8.18762420620E-10 -8.34722519435E-10 -8.50657148354E-10 -8.66614967636E-10 -8.82554652699E-10 -8.98365971824E-10 -9.14119762162E-10 -9.29757843550E-10 -9.45122812631E-10 -9.60346295806E-10 -9.75157018800E-10 -9.89690955859E-10 -1.00377649029E-09 -1.01735659462E-09 -1.03040382671E-09 -1.04270249998E-09 -1.05430485140E-09 -1.06502902240E-09 -1.07479464805E-09 -1.08351492525E-09 -1.09084694190E-09 -1.09698753829E-09 -1.10151954378E-09 -1.10435169332E-09 -1.10542278019E-09 -1.10418995071E-09 -1.10086809463E-09 -1.09493576508E-09 -1.08621548883E-09 -1.07454823344E-09 -1.05929945856E-09 -1.04057932047E-09 -1.01773729869E-09 -9.90518582820E-10 -9.58538823222E-10 -9.21111090083E-10 -8.78130303559E-10 -8.28838344203E-10 -7.72688114035E-10 -7.09233619382E-10 -6.37476946008E-10 -5.57104360168E-10 -4.67150375595E-10 -3.66748730274E-10 -2.55243953892E-10 -1.31185953180E-10 5.89968532597E-12 1.57474151493E-10 3.24728382076E-10 5.08736197332E-10 7.11448044200E-10 9.33814546123E-10 1.17774156383E-09 1.44511268730E-09 1.73750872983E-09 2.05766408590E-09 2.40703416972E-09 2.78853760115E-09 3.20475429915E-09 3.65813443580E-09 4.15247854168E-09 4.69013019865E-09 5.27543329104E-09 5.91163288247E-09 6.60308730292E-09 7.35462717297E-09 8.17027990398E-09 9.05570943977E-09 1.00165781330E-08 1.10582802628E-08 1.21884920817E-08 1.34129169142E-08 1.47398553907E-08 1.61773190687E-08 1.77337575005E-08 1.94196197151E-08 2.12438283534E-08 2.32181460095E-08 2.53545619888E-08 2.76651578762E-08 3.01648501807E-08 3.28675646257E-08 3.57897312164E-08 3.89486277895E-08 4.23627610961E-08 4.60530519863E-08 5.00399833077E-08 5.43477169641E-08 5.90013536459E-08 6.40277203726E-08 6.94571350522E-08 7.53200078998E-08 8.16508415985E-08 8.84868915604E-08 9.58665512966E-08 1.03834431653E-07 1.12434418278E-07 1.21717326796E-07 1.31736758566E-07 1.42549197658E-07 1.54218799594E-07 1.66810437589E-07 1.80397474217E-07 1.95057646072E-07 2.10874197118E-07 2.27939285343E-07 2.46348153503E-07 2.66207183637E-07 2.87629978149E-07 3.10736859692E-07 3.35662366019E-07 3.62545565152E-07 3.91540521117E-07 4.22812331885E-07 4.56537499469E-07 4.92909745965E-07 5.32132494510E-07 5.74430325516E-07 6.20042271938E-07 6.69225606700E-07 7.22262121523E-07 7.79447842502E-07 8.41108743699E-07 9.07592866734E-07 9.79275069123E-07 1.05656311882E-06 1.13988956405E-06 1.22972708611E-06 1.32658235957E-06 1.43100004998E-06 1.54357216056E-06 1.66492909663E-06 1.79575687535E-06 1.93679145224E-06 2.08882602345E-06 2.25271861336E-06 2.42938755979E-06 2.61982742192E-06 2.82511008282E-06 3.04638473745E-06 3.28490025463E-06 3.54198863284E-06 3.81909704948E-06 4.11777731298E-06 4.43970356242E-06 4.78668464148E-06 5.16065607805E-06 5.56371794161E-06 5.99812297686E-06 6.46630003903E-06 6.97087154705E-06 7.51464998088E-06 8.10067569942E-06 8.73221980427E-06 9.41280219501E-06 1.01462233345E-05 1.09365611865E-05 1.17882212270E-05 1.27059415092E-05 1.36948199159E-05 1.47603610844E-05 1.59084675942E-05 1.71455155593E-05 1.84783599247E-05 1.99143768514E-05 2.14615214614E-05 2.31283308853E-05 2.49240161051E-05 2.68584801351E-05 2.89423744979E-05 3.11871770204E-05 3.36052112715E-05 3.62097571138E-05 3.90150866442E-05 4.20365528460E-05 4.52906730474E-05 4.87951940954E-05 5.25692069915E-05 5.66332347936E-05 6.10093252497E-05 6.57211952162E-05 7.07942963593E-05 7.62560010797E-05 8.21356939046E-05 8.84649339339E-05 9.52776210149E-05 1.02610117104E-04 1.10501471894E-04 1.18993579204E-04 1.28131362769E-04 1.37963034878E-04 1.48540239585E-04 1.59918365798E-04 1.72156739743E-04 1.85318907970E-04 1.99472930769E-04 2.14691606301E-04 2.31052869835E-04 2.48640030869E-04 2.67542141443E-04 2.87854380810E-04 3.09678311196E-04 3.33122386525E-04 3.58302257063E-04 3.85341170683E-04 4.14370461796E-04 4.45529851916E-04 4.78967987402E-04 5.14842809547E-04 5.53321979584E-04 5.94583360470E-04 6.38815344618E-04 6.86217314476E-04 7.37000025544E-04 7.91385865271E-04 8.49609285406E-04 9.11916878624E-04 9.78567715466E-04 1.04983332614E-03 1.12599771463E-03 1.20735726450E-03 1.29422033604E-03 1.38690691520E-03 1.48574785489E-03 1.59108393285E-03 1.70326468015E-03 1.82264668458E-03 1.94959174011E-03 2.08446431265E-03 2.22762853256E-03 2.37944472135E-03 2.54026480436E-03 2.71042746793E-03 2.89025181735E-03 3.08003031743E-03 3.28002045268E-03 3.49043473386E-03 3.71142957848E-03 3.94309195256E-03 4.18542425300E-03 4.43832681638E-03 4.70157777808E-03 4.97481018110E-03 5.25748569694E-03 5.54886470071E-03 5.84797245399E-03 6.15356030764E-03 6.46406245782E-03 6.77754653261E-03 7.09165817884E-03 7.40355899756E-03 7.70985620894E-03 8.00652515225E-03 8.28882145656E-03 8.55118394682E-03 8.78712726386E-03 8.98912123564E-03 9.14845992510E-03 9.25511517932E-03 9.29757708716E-03 9.26267960056E-03 9.13540882889E-03 8.89869715827E-03 8.53319855322E-03 8.01704796497E-03 7.32560436393E-03 6.43117563838E-03 5.30273085465E-03 3.90559654848E-03 2.20114314818E-03 1.46464040834E-04 -2.30595066566E-03 -5.20853511705E-03 -8.61896146922E-03 -1.26004330415E-02 -1.72219470079E-02 -2.25585147215E-02 -2.86913185323E-02 -3.57077911252E-02 -4.37015893376E-02 -5.27724373116E-02 -6.30258093319E-02 -7.45724120664E-02 -8.75274307864E-02 -1.02009490510E-01 -1.18139281772E-01 -1.36037800285E-01 -1.55824134761E-01 -1.77612747938E-01 -2.01510182439E-01 -2.27611128772E-01 -2.55993798886E-01 -2.86714544959E-01 -3.19801688079E-01 -3.55248526938E-01 -3.93005526003E-01 -4.32971719430E-01 -4.74985398921E-01 -5.18814223806E-01 -5.64144946311E-01 -6.10573036435E-01 -6.57592589528E-01 -7.04587005936E-01 -7.50821072979E-01 -7.95435208785E-01 -8.37442780191E-01 -8.75731557159E-01 -9.09070487351E-01 -9.36123096882E-01 -9.55468861193E-01 -9.65633873118E-01 -9.65131996398E-01 -9.52517382911E-01 -9.26448740305E-01 -8.85764952848E-01 -8.29570578528E-01 -7.57328293766E-01 -6.68953498312E-01 -5.64904070049E-01 -4.46255692828E-01 -3.14750491404E-01 -1.72804204254E-01 -2.34553674690E-02 1.29760088518E-01 2.83022486506E-01 4.32535915233E-01 5.74919205535E-01 7.07641858956E-01 8.29420536119E-01 9.40420454077E-01 1.04199912894E+00 1.13557423668E+00 1.21997303535E+00 1.28633040149E+00 1.30898187784E+00 1.23206507393E+00 9.39616209555E-01 5.27871040160E-01 1.86939829300E-01 -2.50175069780E-02 -3.03982687336E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -9.52337781435E-01 1 2 -2.76578234909E+00 2 2 -2.47988909389E-01 3 3 -1.25753906327E+00 3 4 -4.02531264204E+00 4 4 3.98680985283E-01 5 5 5.51501082867E+00 5 6 -8.67923175490E+00 6 6 1.35455256947E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -8.57416534426E-01 Q_int 0.00000000000E+00 -1.16527671005E-18 -4.77985009541E-18 -1.10297900703E-17 -2.01122379143E-17 -3.22360126799E-17 -4.76222496727E-17 -6.65050726733E-17 -8.91323016561E-17 -1.15766197852E-16 -1.46684248096E-16 -1.82179990500E-16 -2.22563883601E-16 -2.68164221238E-16 -3.19328095536E-16 -3.76422410493E-16 -4.39834948792E-16 -5.09975494605E-16 -5.87277015286E-16 -6.72196905012E-16 -7.65218293575E-16 -8.66851423713E-16 -9.77635100511E-16 -1.09813821663E-15 -1.22896135725E-15 -1.37073848893E-15 -1.52413873660E-15 -1.68986825338E-15 -1.86867218795E-15 -2.06133675455E-15 -2.26869141083E-15 -2.49161114931E-15 -2.73101890810E-15 -2.98788810718E-15 -3.26324531674E-15 -3.55817306430E-15 -3.87381278786E-15 -4.21136794254E-15 -4.57210726879E-15 -4.95736823029E-15 -5.36856063050E-15 -5.80717041689E-15 -6.27476368277E-15 -6.77299087664E-15 -7.30359122995E-15 -7.86839741452E-15 -8.46934044133E-15 -9.10845481326E-15 -9.78788394487E-15 -1.05098858628E-14 -1.12768392016E-14 -1.20912495096E-14 -1.29557558819E-14 -1.38731379355E-14 -1.48463231468E-14 -1.58783945671E-14 -1.69725989383E-14 -1.81323552274E-14 -1.93612636028E-14 -2.06631148740E-14 -2.20419004196E-14 -2.35018226276E-14 -2.50473058753E-14 -2.66830080766E-14 -2.84138328245E-14 -3.02449421614E-14 -3.21817700085E-14 -3.42300362875E-14 -3.63957617716E-14 -3.86852837025E-14 -4.11052722131E-14 -4.36627475967E-14 -4.63650984676E-14 -4.92201008571E-14 -5.22359382943E-14 -5.54212229226E-14 -5.87850177034E-14 -6.23368597647E-14 -6.60867849528E-14 -7.00453536485E-14 -7.42236779135E-14 -7.86334500344E-14 -8.32869725380E-14 -8.81971897509E-14 -9.33777209848E-14 -9.88428954300E-14 -1.04607788846E-13 -1.10688262139E-13 -1.17101001926E-13 -1.23863563190E-13 -1.30994414119E-13 -1.38512983270E-13 -1.46439709138E-13 -1.54796092298E-13 -1.63604750208E-13 -1.72889474847E-13 -1.82675293309E-13 -1.92988531513E-13 -2.03856881197E-13 -2.15309470346E-13 -2.27376937250E-13 -2.40091508366E-13 -2.53487080181E-13 -2.67599305290E-13 -2.82465682888E-13 -2.98125653926E-13 -3.14620701145E-13 -3.31994454264E-13 -3.50292800559E-13 -3.69564001141E-13 -3.89858813192E-13 -4.11230618498E-13 -4.33735558570E-13 -4.57432676721E-13 -4.82384067434E-13 -5.08655033403E-13 -5.36314250649E-13 -5.65433942104E-13 -5.96090060126E-13 -6.28362478375E-13 -6.62335193554E-13 -6.98096537504E-13 -7.35739400194E-13 -7.75361464163E-13 -8.17065450999E-13 -8.60959380474E-13 -9.07156842989E-13 -9.55777286002E-13 -1.00694631517E-12 -1.06079601093E-12 -1.11746526138E-12 -1.17710011220E-12 -1.23985413455E-12 -1.30588881189E-12 -1.37537394658E-12 -1.44848808745E-12 -1.52541897923E-12 -1.60636403513E-12 -1.69153083354E-12 -1.78113764044E-12 -1.87541395838E-12 -1.97460110384E-12 -2.07895281407E-12 -2.18873588519E-12 -2.30423084295E-12 -2.42573264796E-12 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