Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 -1.55651300800 6S 6 0 2.00 0.00000000000 2.30000000000 -0.88493258700 6P 6 1 2.00 0.00000000000 2.30000000000 -0.25708070400 0 Version Number Pb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 14.00000000000 Z valence -163.89637706300 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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1.32243844727E-07 1.43139304005E-07 1.54899752440E-07 1.67589862345E-07 1.81283953328E-07 1.96060999698E-07 2.12003845680E-07 2.29206618331E-07 2.47764596268E-07 2.67785377339E-07 2.89383137951E-07 3.12680246295E-07 3.37810997730E-07 3.64916279310E-07 3.94152020258E-07 4.25683537142E-07 4.59689191345E-07 4.96364806686E-07 5.35915030611E-07 5.78565586997E-07 6.24558465650E-07 6.74152277609E-07 7.27631020348E-07 7.85293213722E-07 8.47466783373E-07 9.14503038758E-07 9.86778428763E-07 1.06470488316E-06 1.14871683625E-06 1.23929101324E-06 1.33693681073E-06 1.44220268756E-06 1.55568490486E-06 1.67801652686E-06 1.80988871691E-06 1.95204184485E-06 2.10527148059E-06 2.27044417018E-06 2.44847851398E-06 2.64037753808E-06 2.84721565201E-06 3.07014895061E-06 3.31043044577E-06 3.56939759269E-06 3.84850238187E-06 4.14930232203E-06 4.47347629253E-06 4.82283720289E-06 5.19932559059E-06 5.60504430302E-06 6.04225101199E-06 6.51337498176E-06 7.02104167765E-06 7.56806223479E-06 8.15747680321E-06 8.79255338093E-06 9.47680506781E-06 1.02140260598E-05 1.10082824103E-05 1.18639647038E-05 1.27857913378E-05 1.37788378435E-05 1.48485759407E-05 1.60008719248E-05 1.72420582747E-05 1.85789310634E-05 2.00188044288E-05 2.15695494695E-05 2.32396148911E-05 2.50380983571E-05 2.69747695454E-05 2.90601314222E-05 3.13054770495E-05 3.37229228624E-05 3.63255030732E-05 3.91272053118E-05 4.21430493799E-05 4.53891767612E-05 4.88828796287E-05 5.26427524120E-05 5.66887136303E-05 6.10421424742E-05 6.57259657652E-05 7.07647417882E-05 7.61848032144E-05 8.20143559634E-05 8.82835957099E-05 9.50248670717E-05 1.02272748015E-04 1.10064252347E-04 1.18438933818E-04 1.27439064491E-04 1.37109803442E-04 1.47499325561E-04 1.58659058149E-04 1.70643810541E-04 1.83511975660E-04 1.97325754185E-04 2.12151259461E-04 2.28058814449E-04 2.45123092386E-04 2.63423282184E-04 2.83043372463E-04 3.04072210719E-04 3.26603770232E-04 3.50737282642E-04 3.76577334881E-04 4.04234071475E-04 4.33823163084E-04 4.65465978040E-04 4.99289486438E-04 5.35426250491E-04 5.74014329164E-04 6.15196972250E-04 6.59122457606E-04 7.05943579477E-04 7.55817135492E-04 8.08903264769E-04 8.65364463291E-04 9.25364610516E-04 9.89067541643E-04 1.05663545401E-03 1.12822698241E-03 1.20399476004E-03 1.28408280748E-03 1.36862313844E-03 1.45773196598E-03 1.55150528490E-03 1.65001347014E-03 1.75329540539E-03 1.86135130285E-03 1.97413461501E-03 2.09154274067E-03 2.21340610496E-03 2.33947601551E-03 2.46941040150E-03 2.60275776187E-03 2.73893883067E-03 2.87722555268E-03 3.01671755293E-03 3.15631513435E-03 3.29468889067E-03 3.43024551851E-03 3.56108884636E-03 3.68497665877E-03 3.79927154316E-03 3.90088621665E-03 3.98622232781E-03 4.05110162520E-03 4.09069036332E-03 4.09941385440E-03 4.07086265341E-03 3.99768884392E-03 3.87149023189E-03 3.68268490211E-03 3.42037150623E-03 3.07217748352E-03 2.62409388063E-03 2.06029415826E-03 1.36294059003E-03 5.11973296778E-04 -5.15114278959E-04 -1.74351474933E-03 -3.20136150721E-03 -4.91999418889E-03 -6.93423732969E-03 -9.28268617501E-03 -1.20079974443E-02 -1.51571820480E-02 -1.87818900813E-02 -2.29386855529E-02 -2.76892976969E-02 -3.31008392564E-02 -3.92459800080E-02 -4.62030548765E-02 -5.40560928839E-02 -6.28947401423E-02 -7.28140520224E-02 -8.39141265138E-02 -9.62995393910E-02 -1.10078547959E-01 -1.25362015589E-01 -1.42262010180E-01 -1.60890027149E-01 -1.81354775476E-01 -2.03759474894E-01 -2.28198599351E-01 -2.54754009238E-01 -2.83490419052E-01 -3.14450146096E-01 -3.47647109001E-01 -3.83060050717E-01 -4.20624990667E-01 -4.60226944847E-01 -5.01690985771E-01 -5.44772780712E-01 -5.89148801454E-01 -6.34406484689E-01 -6.80034720846E-01 -7.25415147784E-01 -7.69814864370E-01 -8.12381300552E-01 -8.52140127931E-01 -8.87997236654E-01 -9.18745920752E-01 -9.43080526720E-01 -9.59617854968E-01 -9.66927582241E-01 -9.63572833973E-01 -9.48161731876E-01 -9.19410261336E-01 -8.76216042521E-01 -8.17741541325E-01 -7.43503853683E-01 -6.53466400774E-01 -5.48125730253E-01 -4.28584147626E-01 -2.96596317097E-01 -1.54575571349E-01 -5.54399470763E-03 1.46989702368E-01 2.99237634312E-01 4.47430863355E-01 5.88198074346E-01 7.18987587923E-01 8.38451314271E-01 9.46640671283E-01 1.04476166419E+00 1.13408668939E+00 1.21340501906E+00 1.27411558038E+00 1.29146447153E+00 1.21169688169E+00 9.23146382419E-01 5.19358700527E-01 1.84628531612E-01 -2.36851999514E-02 -2.90226236876E-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 4.63881607428E-01 1 2 -2.56996978432E+00 2 2 -1.63799365560E+00 3 3 -1.25086670159E+00 3 4 -4.01628940302E+00 4 4 4.02585772200E-01 5 5 5.49839064781E+00 5 6 -8.64376545346E+00 6 6 1.34702256754E+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)) -6.77801005030E-01 Q_int 0.00000000000E+00 -8.79156189315E-19 -3.60621194876E-18 -8.32154982892E-18 -1.51739052972E-17 -2.43208242489E-17 -3.59291447155E-17 -5.01755040305E-17 -6.72468727755E-17 -8.73411169017E-17 -1.10667589489E-16 -1.37447753685E-16 -1.67915838443E-16 -2.02319528762E-16 -2.40920692220E-16 -2.83996143687E-16 -3.31838450192E-16 -3.84756778038E-16 -4.43077784340E-16 -5.07146555306E-16 -5.77327593672E-16 -6.54005857838E-16 -7.37587855395E-16 -8.28502793841E-16 -9.27203791462E-16 -1.03416915149E-15 -1.14990370279E-15 -1.27494021057E-15 -1.40984086069E-15 -1.55519882136E-15 -1.71163988629E-15 -1.87982420347E-15 -2.06044809399E-15 -2.25424596558E-15 -2.46199232571E-15 -2.68450389951E-15 -2.92264185779E-15 -3.17731416087E-15 -3.44947802433E-15 -3.74014251276E-15 -4.05037126832E-15 -4.38128538088E-15 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