Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 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 0.00000000000 2.00000000000 -2.54016973500 4P 4 1 6.00 0.00000000000 2.00000000000 -1.36841154000 5S 5 0 0.50 0.00000000000 2.00000000000 -0.29713560700 4D 4 2 0.00 0.00000000000 2.20000000000 -0.11710124900 0 Version Number Rb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 9.00000000000 Z valence -52.93249290460 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 881 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 5S 0 0.50 4D 2 0.00 0.00000000000E+00 1.14515700216E-06 2.30988886508E-06 3.49453019367E-06 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1.05849454382E-02 1.11287052825E-02 1.17000749438E-02 1.23004279946E-02 1.29312038481E-02 1.35939106622E-02 1.42901283938E-02 1.50215119485E-02 1.57897944385E-02 1.65967905627E-02 1.74444001150E-02 1.83346115747E-02 1.92695058662E-02 2.02512601875E-02 2.12821519900E-02 2.23645630734E-02 2.35009837723E-02 2.46940172824E-02 2.59463841164E-02 2.72609266009E-02 2.86406135565E-02 3.00885450368E-02 3.16079571462E-02 3.32022269958E-02 3.48748776734E-02 3.66295833253E-02 3.84701742644E-02 4.04006421454E-02 4.24251451169E-02 4.45480130357E-02 4.67737526213E-02 4.91070525870E-02 5.15527887201E-02 5.41160288308E-02 5.68020376287E-02 5.96162813734E-02 6.25644323580E-02 6.56523731970E-02 6.88862006383E-02 7.22722293051E-02 7.58169947031E-02 7.95272560776E-02 8.34099983966E-02 8.74724340555E-02 9.17220034823E-02 9.61663753629E-02 1.00813445520E-01 1.05671335202E-01 1.10748387841E-01 1.16053164920E-01 1.21594440043E-01 1.27381191887E-01 1.33422594970E-01 1.39728008990E-01 1.46306965615E-01 1.53169153505E-01 1.60324400285E-01 1.67782652303E-01 1.75553951108E-01 1.83648406688E-01 1.92076167526E-01 2.00847386401E-01 2.09972182522E-01 2.19460598892E-01 2.29322555218E-01 2.39567795349E-01 2.50205829669E-01 2.61245871147E-01 2.72696765525E-01 2.84566914512E-01 2.96864192173E-01 3.09595853441E-01 3.22768435123E-01 3.36387647986E-01 3.50458260563E-01 3.64983973214E-01 3.79967282898E-01 3.95409337744E-01 4.11309780981E-01 4.27666584662E-01 4.44475871564E-01 4.61731726562E-01 4.79425995823E-01 4.97548075073E-01 5.16084685643E-01 5.35019639703E-01 5.54333593636E-01 5.74003791133E-01 5.94003795498E-01 6.14303212948E-01 6.34867406778E-01 6.55657204893E-01 6.76628600798E-01 6.97732451399E-01 7.18914172285E-01 7.40113434439E-01 7.61263864293E-01 7.82292751220E-01 8.03120766399E-01 8.23661697013E-01 8.43822201878E-01 8.63501593165E-01 8.82591651480E-01 9.00976480880E-01 9.18532412008E-01 9.35127961573E-01 9.50623858067E-01 9.64873143133E-01 9.77721360341E-01 9.89006842081E-01 9.98561107841E-01 1.00620938591E+00 1.01177127280E+00 1.01506154364E+00 1.01589112810E+00 1.01406826569E+00 1.00939985469E+00 1.00169300789E+00 9.90756827704E-01 9.76404412208E-01 9.58455101225E-01 9.36736969699E-01 9.11089572535E-01 8.81366941356E-01 8.47440828868E-01 8.09204191596E-01 7.66574895093E-01 7.19499618472E-01 6.67957926485E-01 6.11966468428E-01 5.51583251568E-01 4.86911925610E-01 4.18106001802E-01 3.45372915832E-01 2.68977829521E-01 1.89247050329E-01 1.06570932353E-01 2.14061059959E-02 -6.57231317622E-02 -1.54224448532E-01 -2.43438326018E-01 -3.32640332710E-01 -4.21045035431E-01 -5.07811765586E-01 -5.92052457549E-01 -6.72841765681E-01 -7.49229654931E-01 -8.20256633478E-01 -8.84971767603E-01 -9.42453574787E-01 -9.91833844176E-01 -1.03232437234E+00 -1.06324654217E+00 -1.08406360201E+00 -1.09441544408E+00 -1.09415562584E+00 -1.08339035361E+00 -1.06251916092E+00 -1.03227708772E+00 -9.93778341019E-01 -9.48561713119E-01 -8.98638524721E-01 -8.46544586685E-01 -7.95398743588E-01 -7.48972054620E-01 -7.12921715275E-01 -6.73762403976E-01 -6.31351083615E-01 -5.84513059478E-01 -5.31795196675E-01 -4.71651859585E-01 -4.02810281039E-01 -3.24862629987E-01 -2.39200544101E-01 -1.50421643262E-01 -6.82239119701E-02 -1.15299058085E-02 9.14257778255E-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 9 Number of nonzero Dij 1 1 9.67580061942E-02 1 2 -2.16817076254E+00 2 2 -2.96081508820E+00 3 3 1.64195334326E+00 3 4 9.31758951751E-01 4 4 1.77772138909E+00 5 5 8.36704380574E+00 5 6 4.77153203317E+00 6 6 3.46857478046E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.90000000000E+00 2 1.90000000000E+00 3 1.90000000000E+00 4 1.90000000000E+00 5 1.90000000000E+00 1 1 0 i j (l(j)) -5.60140172230E-01 Q_int 0.00000000000E+00 -5.79730270452E-12 -2.35872919351E-11 -5.39850497689E-11 -9.76303116967E-11 -1.55188375559E-10 -2.27351042826E-10 -3.14837593361E-10 -4.18395794827E-10 -5.38802947966E-10 -6.76866968986E-10 -8.33427510374E-10 -1.00935712146E-09 -1.20556245014E-09 -1.42298548717E-09 -1.66260485456E-09 -1.92543713955E-09 -2.21253827583E-09 -2.52500497360E-09 -2.86397620019E-09 -3.23063471301E-09 -3.62620864664E-09 -4.05197315602E-09 -4.50925211756E-09 -4.99941989028E-09 -5.52390313917E-09 -6.08418272266E-09 -6.68179564677E-09 -7.31833708795E-09 -7.99546248730E-09 -8.71488971839E-09 -9.47840133142E-09 -1.02878468763E-08 -1.11451453076E-08 -1.20522874734E-08 -1.30113386928E-08 -1.40244414224E-08 -1.50938180180E-08 -1.62217735923E-08 -1.74106989727E-08 -1.86630737639E-08 -1.99814695170E-08 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