Generated using Vanderbilt code, version 7 3 3 Author: Stefano de Gironcoli Generation date: 25 9 2003 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 1.80000000000 -5.23379211100 4P 4 1 6.00 10.00000000000 1.80000000000 -3.45778710900 4D 4 2 2.00 10.00000000000 1.80000000000 -1.02425667000 5S 5 0 2.00 10.00000000000 1.80000000000 -0.87337726000 0 Version Number Nb Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -112.74187452900 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 2.00 5S 0 2.00 0.00000000000E+00 1.03343436780E-06 2.08453385385E-06 3.15360041868E-06 4.24094118444E-06 5.34686852307E-06 6.47170014612E-06 7.61575919592E-06 8.77937433853E-06 9.96287985803E-06 1.11666157527E-05 1.23909278325E-05 1.36361678186E-05 1.49026934445E-05 1.61908685583E-05 1.75010632279E-05 1.88336538469E-05 2.01890232427E-05 2.15675607868E-05 2.29696625063E-05 2.43957311978E-05 2.58461765434E-05 2.73214152280E-05 2.88218710590E-05 3.03479750883E-05 3.19001657362E-05 3.34788889170E-05 3.50845981672E-05 3.67177547762E-05 3.83788279181E-05 4.00682947871E-05 4.17866407345E-05 4.35343594076E-05 4.53119528924E-05 4.71199318569E-05 4.89588156986E-05 5.08291326931E-05 5.27314201465E-05 5.46662245490E-05 5.66341017326E-05 5.86356170302E-05 6.06713454385E-05 6.27418717828E-05 6.48477908853E-05 6.69897077358E-05 6.91682376656E-05 7.13840065242E-05 7.36376508590E-05 7.59298180986E-05 7.82611667381E-05 8.06323665289E-05 8.30440986709E-05 8.54970560080E-05 8.79919432275E-05 9.05294770620E-05 9.31103864960E-05 9.57354129748E-05 9.84053106178E-05 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3.10514216464E-02 3.26269761224E-02 3.42808079785E-02 3.60166578403E-02 3.78384316618E-02 3.97502067809E-02 4.17562380527E-02 4.38609641180E-02 4.60690136624E-02 4.83852117946E-02 5.08145864614E-02 5.33623747388E-02 5.60340293363E-02 5.88352247725E-02 6.17718637444E-02 6.48500831101E-02 6.80762599529E-02 7.14570171847E-02 7.49992291489E-02 7.87100265899E-02 8.25968015604E-02 8.66672115237E-02 9.09291832281E-02 9.53909156252E-02 1.00060882371E-01 1.04947833130E-01 1.10060794283E-01 1.15409068138E-01 1.21002231283E-01 1.26850131159E-01 1.32962881364E-01 1.39350855013E-01 1.46024676067E-01 1.52995208734E-01 1.60273543998E-01 1.67870983892E-01 1.75799022326E-01 1.84069323009E-01 1.92693693295E-01 2.01684054453E-01 2.11052407023E-01 2.20810791884E-01 2.30971245422E-01 2.41545749520E-01 2.52546174644E-01 2.63984216648E-01 2.75871325494E-01 2.88218626522E-01 3.01036832295E-01 3.14336145543E-01 3.28126151458E-01 3.42415699122E-01 3.57212771239E-01 3.72524340772E-01 3.88356214562E-01 4.04712861763E-01 4.21597227620E-01 4.39010530070E-01 4.56952039795E-01 4.75418841293E-01 4.94405575462E-01 5.13904161481E-01 5.33903498455E-01 5.54389144940E-01 5.75342976761E-01 5.96742821793E-01 6.18562072311E-01 6.40769274014E-01 6.63327692905E-01 6.86194860064E-01 7.09322095558E-01 7.32654013646E-01 7.56128010571E-01 7.79673739183E-01 8.03212573022E-01 8.26657065973E-01 8.49910412468E-01 8.72865916533E-01 8.95406477780E-01 9.17404105757E-01 9.38719474260E-01 9.59201531411E-01 9.78687181195E-01 9.97001057455E-01 1.01395541160E+00 1.02935014032E+00 1.04297298126E+00 1.05459990917E+00 1.06399576708E+00 1.07091517178E+00 1.07510373455E+00 1.07629964197E+00 1.07423564360E+00 1.06864149402E+00 1.05924689832E+00 1.04578500734E+00 1.02799650728E+00 1.00563434086E+00 9.78469089486E-01 9.46295031979E-01 9.08936878255E-01 8.66257152253E-01 8.18164169256E-01 7.64620514054E-01 7.05651881456E-01 6.41356084157E-01 5.71911969020E-01 4.97587906359E-01 4.18749433466E-01 3.35865539597E-01 2.49512981736E-01 1.60377919719E-01 6.92540638217E-02 -2.29635547199E-02 -1.15290135933E-01 -2.06668946634E-01 -2.95996350583E-01 -3.82154805145E-01 -4.64054333343E-01 -5.40682553443E-01 -6.11162712007E-01 -6.74818270547E-01 -7.31241385891E-01 -7.80361055399E-01 -8.22504729904E-01 -8.58444829169E-01 -8.89418866235E-01 -9.17108938111E-01 -9.43563438201E-01 -9.71041484959E-01 -1.00175955693E+00 -1.03752146989E+00 -1.07921913824E+00 -1.12620552976E+00 -1.17556732146E+00 -1.22136947981E+00 -1.25401670169E+00 -1.25999074190E+00 -1.22239705778E+00 -1.12301602460E+00 -9.46936987415E-01 -6.91445631833E-01 -3.81364795652E-01 -9.69429265566E-02 3.23028415773E-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 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 8.05215989047E-01 1 2 1.17054843411E+00 2 2 -1.52297067561E+00 3 3 6.00549741865E+00 3 4 6.45583688068E+00 4 4 8.51522541759E+00 5 5 1.59096750378E+01 5 6 1.40918276476E+01 6 6 1.34780870899E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -3.82837427998E-01 Q_int 0.00000000000E+00 -5.84943813560E-12 -2.37994136227E-11 -5.44705400019E-11 -9.85083059370E-11 -1.56583992325E-10 -2.29395622040E-10 -3.17668943465E-10 -4.22158448975E-10 -5.43648429613E-10 -6.82954067219E-10 -8.40922565316E-10 -1.01843432011E-09 -1.21640413303E-09 -1.43578246619E-09 -1.67755674240E-09 -1.94275269112E-09 -2.23243574210E-09 -2.54771246831E-09 -2.88973207986E-09 -3.25968797076E-09 -3.65881932025E-09 -4.08841275081E-09 -4.54980404451E-09 -5.04437992007E-09 -5.57357987251E-09 -6.13889807772E-09 -6.74188536406E-09 -7.38415125348E-09 -8.06736607454E-09 -8.79326314970E-09 -9.56364105973E-09 -1.03803659876E-08 -1.12453741451E-08 -1.21606742842E-08 -1.31283502973E-08 -1.41505639084E-08 -1.52295574590E-08 -1.63676567916E-08 -1.75672742345E-08 -1.88309116916E-08 -2.01611638401E-08 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