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 -5.81601249705 5P 5 1 6.00 10.00000000000 2.40000000000 -3.17940786916 5D 5 2 4.00 10.00000000000 2.20000000000 -0.33340938868 6S 6 0 2.00 10.00000000000 2.20000000000 -0.42385427659 6P 6 1 0.00 10.00000000000 2.40000000000 -0.10358270871 0 Version Number W Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 14.00000000000 Z valence -158.63646847779 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 923 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 4.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 5.72578501080E-07 1.15494443254E-06 1.74726509684E-06 2.34971065624E-06 2.96245418170E-06 3.58567170258E-06 4.21954225720E-06 4.86424794432E-06 5.51997397540E-06 6.18690872784E-06 6.86524379909E-06 7.55517406168E-06 8.25689771925E-06 8.97061636340E-06 9.69653503170E-06 1.04348622665E-05 1.11858101750E-05 1.19495944900E-05 1.27264346318E-05 1.35165537718E-05 1.43201788957E-05 1.51375408696E-05 1.59688745056E-05 1.68144186300E-05 1.76744161512E-05 1.85491141297E-05 1.94387638494E-05 2.03436208895E-05 2.12639451979E-05 2.22000011658E-05 2.31520577042E-05 2.41203883204E-05 2.51052711971E-05 2.61069892721E-05 2.71258303195E-05 2.81620870327E-05 2.92160571082E-05 3.02880433312E-05 3.13783536626E-05 3.24873013275E-05 3.36152049051E-05 3.47623884202E-05 3.59291814364E-05 3.71159191509E-05 3.83229424904E-05 3.95505982094E-05 4.07992389895E-05 4.20692235411E-05 4.33609167062E-05 4.46746895633E-05 4.60109195339E-05 4.73699904909E-05 4.87522928693E-05 5.01582237776E-05 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2.49858984025E-01 2.61185259019E-01 2.72957759154E-01 2.85187784645E-01 2.97886267833E-01 3.11063682772E-01 3.24729944461E-01 3.38894298098E-01 3.53565197641E-01 3.68750172212E-01 3.84455680255E-01 4.00686950119E-01 4.17447806433E-01 4.34740481454E-01 4.52565410149E-01 4.70921008718E-01 4.89803434947E-01 5.09206330040E-01 5.29120541428E-01 5.49533824186E-01 5.70430522581E-01 5.91791229560E-01 6.13592423748E-01 6.35806084480E-01 6.58399284062E-01 6.81333756867E-01 7.04565446644E-01 7.28044032072E-01 7.51712431166E-01 7.75506286678E-01 7.99353434551E-01 8.23173357017E-01 8.46876624789E-01 8.70364331409E-01 8.93527526815E-01 9.16246651906E-01 9.38390988023E-01 9.59818122383E-01 9.80373447085E-01 9.99889697167E-01 1.01818654683E+00 1.03507027591E+00 1.05033352795E+00 1.06375517833E+00 1.07510033958E+00 1.08412052627E+00 1.09055401646E+00 1.09412643628E+00 1.09455161386E+00 1.09153273732E+00 1.08476387097E+00 1.07393187529E+00 1.05871879196E+00 1.03880475299E+00 1.01387148178E+00 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Dij 1 1 -4.10508127583E+00 1 2 1.85863588260E+00 2 2 1.64213015564E+00 3 3 7.51692983134E-01 3 4 9.87312093447E+00 4 4 4.51673020184E+01 5 5 1.14943655540E+00 5 6 -5.09289755556E+00 6 6 1.40300076641E+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)) 3.00528976847E-01 Q_int 0.00000000000E+00 -1.75245374444E-12 -7.13015003355E-12 -1.63190206608E-11 -2.95124498456E-11 -4.69115489928E-11 -6.87254412313E-11 -9.51715560715E-11 -1.26475934538E-10 -1.62873545145E-10 -2.04608611087E-10 -2.51934949049E-10 -3.05116320028E-10 -3.64426792601E-10 -4.30151119061E-10 -5.02585124881E-10 -5.82036111960E-10 -6.68823276147E-10 -7.63278139534E-10 -8.65744998023E-10 -9.76581384724E-10 -1.09615854972E-09 -1.22486195675E-09 -1.36309179749E-09 -1.51126352388E-09 -1.66980839930E-09 -1.83917406916E-09 -2.01982515161E-09 -2.21224384899E-09 -2.41693058093E-09 -2.63440463961E-09 -2.86520486819E-09 -3.10989036301E-09 -3.36904120056E-09 -3.64325918995E-09 -3.93316865186E-09 -4.23941722481E-09 -4.56267669979E-09 -4.90364388417E-09 -5.26304149594E-09 -5.64161908929E-09 -6.04015401270E-09 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