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 4S 4 0 2.00 10.00000000000 1.80000000000 -4.29594875822 4P 4 1 6.00 10.00000000000 2.00000000000 -2.54066492396 4D 4 2 4.00 10.00000000000 2.20000000000 -0.22674215251 5S 5 0 1.00 10.00000000000 1.80000000000 -0.29624357505 5P 5 1 0.00 10.00000000000 2.00000000000 -0.08472955549 0 Version Number Nb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 13.00000000000 Z valence -117.30387926153 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 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 4.00 5S 0 1.00 5P 1 0.00 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 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4.04814045852E-03 -2.83477931513E-04 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 1.04887280415E+00 1 2 -2.23651437838E-01 2 2 1.74978315442E-01 3 3 9.96060401317E+00 3 4 1.11134696264E+01 4 4 1.35451957931E+01 5 5 3.92464151301E+01 5 6 1.10981215726E+01 6 6 3.38486974026E+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)) -3.26195862936E-01 Q_int 0.00000000000E+00 -5.18148141887E-12 -2.10817204332E-11 -4.82504617287E-11 -8.72594845840E-11 -1.38703415254E-10 -2.03200568264E-10 -2.81393817624E-10 -3.73951499016E-10 -4.81568344033E-10 -6.04966447594E-10 -7.44896269693E-10 -9.02137672686E-10 -1.07750099535E-09 -1.27182816503E-09 -1.48599384912E-09 -1.72090664740E-09 -1.97751032649E-09 -2.25678509802E-09 -2.55974894196E-09 -2.88745897674E-09 -3.24101287775E-09 -3.62155034597E-09 -4.03025462839E-09 -4.46835409209E-09 -4.93712385388E-09 -5.43788746727E-09 -5.97201866907E-09 -6.54094318735E-09 -7.14614061316E-09 -7.78914633811E-09 -8.47155356015E-09 -9.19501535988E-09 -9.96124684985E-09 -1.07720273995E-08 -1.16292029383E-08 -1.25346883394E-08 -1.34904698878E-08 -1.44986078343E-08 -1.55612390397E-08 -1.66805797114E-08 -1.78589282362E-08 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