Generated using Vanderbilt code, version 7 3 5 Author: G. Mattioli Generation date: 13 5 2005 PBE, US, rinner=1.0, rcloc=2.3, rc=2.5 2.5 2.3 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 10.00000000000 2.30000000000 -1.55650775373 6S 6 0 2.00 10.00000000000 2.50000000000 -0.88492884217 6P 6 1 2.00 10.00000000000 2.50000000000 -0.25708023879 0 Version Number P Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 14.00000000000 Z valence -119.99193506979 Total energy 0.0000000 0.0000000 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 6.10296542751E-09 6.95527384705E-09 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-1.67194267069E-07 -1.80299397791E-07 -1.94427206555E-07 -2.09657682606E-07 -2.26076406238E-07 -2.43776212954E-07 -2.62856851277E-07 -2.83425856222E-07 -3.05599480308E-07 -3.29502364515E-07 -3.55269520892E-07 -3.83046119890E-07 -4.12988628889E-07 -4.45266138735E-07 -4.80060114100E-07 -5.17566895337E-07 -5.57997785775E-07 -6.01580444022E-07 -6.48560783766E-07 -6.99202976598E-07 -7.53792644215E-07 -8.12637231463E-07 -8.76067976296E-07 -9.44442582805E-07 -1.01814567659E-06 -1.09759251607E-06 -1.18323060418E-06 -1.27554184907E-06 -1.37504668362E-06 -1.48230462565E-06 -1.59792003911E-06 -1.72254383972E-06 -1.85687730042E-06 -2.00167733973E-06 -2.15775843613E-06 -2.32599951419E-06 -2.50734765874E-06 -2.70282342399E-06 -2.91352754114E-06 -3.14064531796E-06 -3.38545551444E-06 -3.64933573633E-06 -3.93377085688E-06 -4.24036234418E-06 -4.57083452101E-06 -4.92704764948E-06 -5.31100613001E-06 -5.72486995857E-06 -6.17096880103E-06 -6.65181148985E-06 -7.17010397210E-06 -7.72876218438E-06 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-4.10812323391E-04 -4.42748159362E-04 -4.77163195364E-04 -5.14249441134E-04 -5.54213722012E-04 -5.97278801203E-04 -6.43684613613E-04 -6.93689571863E-04 -7.47571974104E-04 -8.05631534087E-04 -8.68190994442E-04 -9.35597900043E-04 -1.00822647041E-03 -1.08647962993E-03 -1.17079119051E-03 -1.26162817621E-03 -1.35949335440E-03 -1.46492791972E-03 -1.57851439562E-03 -1.70087975343E-03 -1.83269872793E-03 -1.97469742669E-03 -2.12765715350E-03 -2.29241853319E-03 -2.46988593967E-03 -2.66103221117E-03 -2.86690374742E-03 -3.08862593184E-03 -3.32740895006E-03 -3.58455403640E-03 -3.86146011254E-03 -4.15963094529E-03 -4.48068275120E-03 -4.82635234219E-03 -5.19850583678E-03 -5.59914791861E-03 -6.03043177050E-03 -6.49466961611E-03 -6.99434397209E-03 -7.53211964540E-03 -8.11085644524E-03 -8.73362277057E-03 -9.40370997655E-03 -1.01246476502E-02 -1.09002198184E-02 -1.17344820579E-02 -1.26317796717E-02 -1.35967668192E-02 -1.46344267346E-02 -1.57500930426E-02 -1.69494721049E-02 -1.82386665892E-02 -1.96242000678E-02 -2.11130427958E-02 -2.27126386029E-02 -2.44309328208E-02 -2.62764013545E-02 -2.82580806542E-02 -3.03855986587E-02 -3.26692065429E-02 -3.51198111074E-02 -3.77490077650E-02 -4.05691137629E-02 -4.35932015283E-02 -4.68351318043E-02 -5.03095861461E-02 -5.40320985600E-02 -5.80190855664E-02 -6.22878742972E-02 -6.68567279445E-02 -7.17448676217E-02 -7.69724902076E-02 -8.25607805516E-02 -8.85319174552E-02 -9.49090719904E-02 -1.01716396285E-01 -1.08979001973E-01 -1.16722925480E-01 -1.24975078803E-01 -1.33763183306E-01 -1.43115683448E-01 -1.53061638607E-01 -1.63630588732E-01 -1.74852391222E-01 -1.86757025078E-01 -1.99374357701E-01 -2.12733871045E-01 -2.26864341133E-01 -2.41793466889E-01 -2.57547442678E-01 -2.74150468514E-01 -2.91624193286E-01 -3.09987083940E-01 -3.29253715662E-01 -3.49433977200E-01 -3.70532185214E-01 -3.92546104074E-01 -4.15465865465E-01 -4.39272785913E-01 -4.63938080255E-01 -4.89421470802E-01 -5.15669696265E-01 -5.42614924737E-01 -5.70173081484E-01 -5.98242105534E-01 -6.26700153832E-01 -6.55403781001E-01 -6.84186126580E-01 -7.12855154004E-01 -7.41191993662E-01 -7.68949453595E-01 -7.95850776237E-01 -8.21588730040E-01 -8.45825142754E-01 -8.68190996689E-01 -8.88287221252E-01 -9.05686335494E-01 -9.19935102707E-01 -9.30558373109E-01 -9.37064294082E-01 -9.38951066048E-01 -9.35715413930E-01 -9.26862917088E-01 -9.11920304284E-01 -8.90449757665E-01 -8.62065182785E-01 -8.26450287122E-01 -7.83378152371E-01 -7.32731795749E-01 -6.74524976286E-01 -6.08922220717E-01 -5.36256725003E-01 -4.57044433946E-01 -3.71992245846E-01 -2.81997954966E-01 -1.88139290816E-01 -9.16493208588E-02 6.12434737369E-03 1.03778535803E-01 1.99932410999E-01 2.93323073645E-01 3.82914378630E-01 4.68009957027E-01 5.48355139791E-01 6.24204403252E-01 6.96321232085E-01 7.65866697674E-01 8.34123455240E-01 9.01997039672E-01 9.69243267474E-01 1.03340141666E+00 1.08848821100E+00 1.12366126945E+00 1.12234682151E+00 1.06283306265E+00 9.22178030092E-01 6.86823869798E-01 3.74507973160E-01 8.64601122099E-02 -4.82741458484E-03 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 4.47396506151E+00 1 2 2.50819197856E-03 2 2 8.67038854494E-01 3 3 8.50421321406E+00 3 4 6.53154358043E+00 4 4 7.60711385579E+00 5 5 3.71142371941E+01 5 6 -4.21853669785E+01 6 6 4.81505139166E+01 8 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)) -3.13576070681E-01 Q_int 0.00000000000E+00 2.95043688972E-19 1.21024010239E-18 2.79270144410E-18 5.09234314609E-18 8.16203740865E-18 1.20577748611E-17 1.68388347658E-17 2.25679642101E-17 2.93115667533E-17 3.71399010203E-17 4.61272897593E-17 5.63523399065E-17 6.78981742295E-17 8.08526751518E-17 9.53087413882E-17 1.11364558059E-16 1.29123880977E-16 1.48696335853E-16 1.70197733174E-16 1.93750399591E-16 2.19483526649E-16 2.47533537774E-16 2.78044474451E-16 3.11168402597E-16 3.47065840159E-16 3.85906207061E-16 4.27868298623E-16 4.73140783695E-16 5.21922728767E-16 5.74424149406E-16 6.30866590433E-16 6.91483736309E-16 7.56522053326E-16 8.26241465199E-16 9.00916063834E-16 9.80834857045E-16 1.06630255516E-15 1.15764039848E-15 1.25518702781E-15 1.35929940008E-15 1.47035375162E-15 1.58874661137E-15 1.71489586670E-15 1.84924188448E-15 1.99224869034E-15 2.14440520902E-15 2.30622656900E-15 2.47825547480E-15 2.66106365029E-15 2.85525335682E-15 3.06145898982E-15 3.28034875824E-15 3.51262645072E-15 3.75903329324E-15 4.02034990286E-15 4.29739834241E-15 4.59104428151E-15 4.90219926929E-15 5.23182312451E-15 5.58092644921E-15 5.95057327227E-15 6.34188382944E-15 6.75603748699E-15 7.19427581628E-15 7.65790582710E-15 8.14830336787E-15 8.66691670128E-15 9.21527026453E-15 9.79496862343E-15 1.04077006306E-14 1.10552437979E-14 1.17394688948E-14 1.24623447832E-14 1.32259435020E-14 1.40324456135E-14 1.48841458256E-14 1.57834589032E-14 1.67329258850E-14 1.77352206198E-14 1.87931566398E-14 1.99096943882E-14 2.10879488186E-14 2.23311973858E-14 2.36428884484E-14 2.50266501037E-14 2.64862994773E-14 2.80258524913E-14 2.96495341345E-14 3.13617892623E-14 3.31672939511E-14 3.50709674381E-14 3.70779846740E-14 3.91937895233E-14 4.14241086418E-14 4.37749660690E-14 4.62526985712E-14 4.88639717726E-14 5.16157971168E-14 5.45155497006E-14 5.75709870239E-14 6.07902687047E-14 6.41819772064E-14 6.77551396319E-14 7.15192506370E-14 7.54842965221E-14 7.96607805618E-14 8.40597496369E-14 8.86928222337E-14 9.35722178841E-14 9.87107881165E-14 1.04122048998E-13 1.09820215349E-13 1.15820236715E-13 1.22137835185E-13 1.28789545157E-13 1.35792755142E-13 1.43165751714E-13 1.50927765725E-13 1.59099020887E-13 1.67700784850E-13 1.76755422903E-13 1.86286454439E-13 1.96318612310E-13 2.06877905235E-13 2.17991683417E-13 2.29688707518E-13 2.41999221186E-13 2.54955027301E-13 2.68589568137E-13 2.82938009636E-13 2.98037330016E-13 3.13926412921E-13 3.30646145352E-13 3.48239520634E-13 3.66751746660E-13 3.86230359691E-13 4.06725344005E-13 4.28289257680E-13 4.50977364836E-13 4.74847774661E-13 4.99961587578E-13 5.26383048912E-13 5.54179710435E-13 5.83422600215E-13 6.14186401172E-13 6.46549638798E-13 6.80594878514E-13 7.16408933151E-13 7.54083081079E-13 7.93713295527E-13 8.35400485673E-13 8.79250750102E-13 9.25375643269E-13 9.73892455637E-13 1.02492450818E-12 1.07860146201E-12 1.13505964387E-12 1.19444238836E-12 1.25690039767E-12 1.32259211982E-12 1.39168414626E-12 1.46435162993E-12 1.54077872466E-12 1.62115904727E-12 1.70569616318E-12 1.79460409712E-12 1.88810786991E-12 1.98644406284E-12 2.08986141096E-12 2.19862142683E-12 2.31299905627E-12 2.43328336774E-12 2.55977827705E-12 2.69280330931E-12 2.83269439987E-12 2.97980473647E-12 3.13450564444E-12 3.29718751743E-12 3.46826079579E-12 3.64815699517E-12 3.83732978790E-12 4.03625613978E-12 4.24543750521E-12 4.46540108361E-12 4.69670114027E-12 4.93992039497E-12 5.19567148181E-12 5.46459848384E-12 5.74737854656E-12 6.04472357397E-12 6.35738201176E-12 6.68614072188E-12 7.03182695328E-12 7.39531041367E-12 7.77750544757E-12 8.17937332609E-12 8.60192465403E-12 9.04622190058E-12 9.51338205963E-12 1.00045794467E-11 1.05210486390E-11 1.10640875668E-11 1.16350607627E-11 1.22354027780E-11 1.28666217738E-11 1.35303032970E-11 1.42281142492E-11 1.49618070594E-11 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