Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 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 5S 5 0 2.00 10.00000000000 2.20000000000 -5.36931288475 5P 5 1 6.00 10.00000000000 2.40000000000 -2.89952297322 5D 5 2 3.00 10.00000000000 2.20000000000 -0.26793894787 6S 6 0 2.00 10.00000000000 2.20000000000 -0.40367869087 6P 6 1 0.00 10.00000000000 2.40000000000 -0.10562391810 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 13.00000000000 Z valence -141.57374894845 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 921 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.00 6S 0 2.00 6P 1 0.00 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-6.64671630895E-02 -8.94480398248E-02 -1.12251547296E-01 -1.34537941340E-01 -1.55919328625E-01 -1.75957409324E-01 -1.94161792116E-01 -2.09989069213E-01 -2.22842863978E-01 -2.32075098621E-01 -2.36988763014E-01 -2.36842501890E-01 -2.30857374332E-01 -2.18226178027E-01 -1.98125767340E-01 -1.69732828965E-01 -1.32243611724E-01 -8.48981351316E-02 -2.70094189146E-02 4.20017058647E-02 1.22565648716E-01 2.14916420553E-01 3.19036777581E-01 4.34595651748E-01 5.60877420610E-01 6.96702618232E-01 8.40339745948E-01 9.89407882147E-01 1.14076980606E+00 1.29041531594E+00 1.43333429415E+00 1.56337881917E+00 1.67311315858E+00 1.75364974667E+00 1.79446810058E+00 1.78321196972E+00 1.70545760932E+00 1.53672711553E+00 1.36349408106E+00 1.18446961553E+00 1.00315458458E+00 8.23525468713E-01 6.50027324297E-01 4.87447260460E-01 3.40813922790E-01 2.15139352499E-01 1.15153954736E-01 4.48123541240E-02 6.91197677837E-03 -4.43998670329E-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 9 Number of nonzero Dij 1 1 -8.29273276843E+00 1 2 1.70622896625E+00 2 2 2.57832548332E+00 3 3 -1.16191662436E+01 3 4 1.04530382578E+01 4 4 -1.29890805890E+00 5 5 1.23451906234E+00 5 6 3.29846017804E+00 6 6 1.25332524621E+00 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)) 2.79893962245E-01 Q_int 0.00000000000E+00 -2.17724852208E-12 -8.85849836093E-12 -2.02747511758E-11 -3.66662675196E-11 -5.82829082008E-11 -8.53844877934E-11 -1.18241140720E-10 -1.57133700349E-10 -2.02354091560E-10 -2.54205737249E-10 -3.13003979264E-10 -3.79076514267E-10 -4.52763845057E-10 -5.34419747880E-10 -6.24411756303E-10 -7.23121662203E-10 -8.30946034504E-10 -9.48296756248E-10 -1.07560158066E-09 -1.21330470689E-09 -1.36186737601E-09 -1.52176848821E-09 -1.69350524158E-09 -1.87759379364E-09 -2.07456994600E-09 -2.28498985333E-09 -2.50943075719E-09 -2.74849174580E-09 -3.00279454047E-09 -3.27298430984E-09 -3.55973051262E-09 -3.86372777012E-09 -4.18569676937E-09 -4.52638519800E-09 -4.88656871202E-09 -5.26705193753E-09 -5.66866950767E-09 -6.09228713589E-09 -6.53880272704E-09 -7.00914752723E-09 -7.50428731423E-09 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