Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 27 2 2007 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 1.20000000000 1.80000000000 -2.93430093731 4P 4 1 6.00 1.20000000000 2.00000000000 -1.61217077272 4D 4 2 1.00 1.20000000000 2.20000000000 -0.06696556062 5S 5 0 1.00 1.20000000000 1.80000000000 -0.24182455393 5P 5 1 0.00 1.20000000000 2.00000000000 -0.08957137045 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -73.05036410970 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 1.11502129158E-06 2.24910231600E-06 3.40256887279E-06 4.57575233058E-06 5.76898972226E-06 6.98262384186E-06 8.21700334297E-06 9.47248283894E-06 1.07494230047E-05 1.20481906805E-05 1.33691589772E-05 1.47127073833E-05 1.60792218743E-05 1.74690950235E-05 1.88827261144E-05 2.03205212559E-05 2.17828934987E-05 2.32702629542E-05 2.47830569146E-05 2.63217099766E-05 2.78866641653E-05 2.94783690618E-05 3.10972819321E-05 3.27438678585E-05 3.44185998733E-05 3.61219590947E-05 3.78544348647E-05 3.96165248901E-05 4.14087353853E-05 4.32315812177E-05 4.50855860556E-05 4.69712825187E-05 4.88892123312E-05 5.08399264772E-05 5.28239853590E-05 5.48419589584E-05 5.68944270002E-05 5.89819791187E-05 6.11052150273E-05 6.32647446905E-05 6.54611884994E-05 6.76951774498E-05 6.99673533236E-05 7.22783688729E-05 7.46288880077E-05 7.70195859866E-05 7.94511496111E-05 8.19242774222E-05 8.44396799016E-05 8.69980796760E-05 8.96002117239E-05 9.22468235876E-05 9.49386755875E-05 9.76765410406E-05 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8.85513974375E-01 7.96516277879E-01 7.17685888178E-01 6.33018244910E-01 5.45275311091E-01 4.56430730805E-01 3.68729905526E-01 2.84656064531E-01 2.06864304946E-01 1.38088076512E-01 8.09829329030E-02 3.79297109275E-02 1.07072683488E-02 3.33236357669E-04 1.43455611462E-05 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 7.29639092194E-01 1 2 -7.56032179716E-01 2 2 1.08579226489E+01 3 3 3.96681710842E+00 3 4 3.25471877034E+00 4 4 3.93330896134E+00 5 5 1.66170730932E+01 5 6 5.13958850619E+00 6 6 2.09290865740E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.84149633460E-01 Q_int 0.00000000000E+00 -4.08426902076E-13 -1.66175289903E-12 -3.80331125941E-12 -6.87817211528E-12 -1.09332064980E-11 -1.60171526527E-11 -2.21806847117E-11 -2.94764838090E-11 -3.79593117210E-11 -4.76860871230E-11 -5.87159645515E-11 -7.11104161684E-11 -8.49333164231E-11 -1.00251029716E-10 -1.17132501167E-10 -1.35649350597E-10 -1.55875969838E-10 -1.77889623479E-10 -2.01770553182E-10 -2.27602085681E-10 -2.55470744593E-10 -2.85466366184E-10 -3.17682219216E-10 -3.52215129024E-10 -3.89165605969E-10 -4.28637978424E-10 -4.70740530434E-10 -5.15585644243E-10 -5.63289947824E-10 -6.13974467616E-10 -6.67764786622E-10 -7.24791208080E-10 -7.85188924886E-10 -8.49098194966E-10 -9.16664522824E-10 -9.88038847454E-10 -1.06337773686E-09 -1.14284358941E-09 -1.22660484222E-09 -1.31483618693E-09 -1.40771879296E-09 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