Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 -2.53970941600 4P 4 1 6.00 0.00000000000 2.00000000000 -1.36776423000 5S 5 0 0.50 0.00000000000 2.00000000000 -0.30288295900 4D 4 2 0.00 0.00000000000 2.20000000000 -0.12102206600 0 Version Number Rb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 9.00000000000 Z valence -52.97343080010 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 4.69942131248E-06 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1.05554466094E-02 1.10977198370E-02 1.16675299480E-02 1.22662471182E-02 1.28953072152E-02 1.35562147082E-02 1.42505457146E-02 1.49799511394E-02 1.57461599465E-02 1.65509825046E-02 1.73963141233E-02 1.82841386277E-02 1.92165320943E-02 2.01956667130E-02 2.12238147396E-02 2.23033525804E-02 2.34367650130E-02 2.46266494650E-02 2.58757205007E-02 2.71868142995E-02 2.85628933614E-02 3.00070511983E-02 3.15225172126E-02 3.31126616131E-02 3.47810003964E-02 3.65312004601E-02 3.83670846784E-02 4.02926371107E-02 4.23120081671E-02 4.44295198064E-02 4.66496707397E-02 4.89771415583E-02 5.14167998322E-02 5.39737050907E-02 5.66531137097E-02 5.94604836181E-02 6.24014787972E-02 6.54819735658E-02 6.87080565384E-02 7.20860342937E-02 7.56224345267E-02 7.93240089029E-02 8.31977351494E-02 8.72508188006E-02 9.14906939048E-02 9.59250233235E-02 1.00561697713E-01 1.05408833932E-01 1.10474771876E-01 1.15768070547E-01 1.21297502179E-01 1.27072045403E-01 1.33100876174E-01 1.39393357268E-01 1.45959025309E-01 1.52807575964E-01 1.59948846191E-01 1.67392794243E-01 1.75149476381E-01 1.83229020479E-01 1.91641596360E-01 2.00397381907E-01 2.09506525684E-01 2.18979104538E-01 2.28825077090E-01 2.39054231536E-01 2.49676128570E-01 2.60700037895E-01 2.72134869109E-01 2.83989095300E-01 2.96270670181E-01 3.08986937290E-01 3.22144531560E-01 3.35749272276E-01 3.49806047580E-01 3.64318689364E-01 3.79289838914E-01 3.94720802244E-01 4.10611395174E-01 4.26959777706E-01 4.43762277125E-01 4.61013200268E-01 4.78704633757E-01 4.96826233235E-01 5.15365000560E-01 5.34305049963E-01 5.53627362455E-01 5.73309529977E-01 5.93325488592E-01 6.13645242683E-01 6.34234580041E-01 6.55054779986E-01 6.76062315147E-01 6.97208549637E-01 7.18439434702E-01 7.39695205596E-01 7.60910081484E-01 7.82011972603E-01 8.02922198423E-01 8.23555220866E-01 8.43818398485E-01 8.63611766205E-01 8.82827848240E-01 9.01351509859E-01 9.19059857150E-01 9.35822192044E-01 9.51500033066E-01 9.65947210661E-01 9.79010049253E-01 9.90527646180E-01 1.00033226116E+00 1.00824982783E+00 1.01410060200E+00 1.01769995929E+00 1.01885935735E+00 1.01738747562E+00 1.01309154760E+00 1.00577889815E+00 9.95258698998E-01 9.81343953397E-01 9.63853719364E-01 9.42615579148E-01 9.17468358335E-01 8.88265096102E-01 8.54876261792E-01 8.17193209334E-01 7.75131853274E-01 7.28636544213E-01 6.77684112049E-01 6.22288036478E-01 5.62502693531E-01 4.98427615055E-01 4.30211685351E-01 3.58057185272E-01 2.82223579515E-01 2.03030927456E-01 1.20862781919E-01 3.61684252741E-02 -5.05357244783E-02 -1.38665717697E-01 -2.27570881649E-01 -3.16536037228E-01 -4.04785336148E-01 -4.91487932255E-01 -5.75765700895E-01 -6.56703209453E-01 -7.33360129424E-01 -8.04786253944E-01 -8.70039255044E-01 -9.28205269903E-01 -9.78422357728E-01 -1.01990680583E+00 -1.05198220225E+00 -1.07411112025E+00 -1.08592919934E+00 -1.08728135192E+00 -1.07825979756E+00 -1.05924363981E+00 -1.03093977483E+00 -9.94425096097E-01 -9.51190260133E-01 -9.03185777462E-01 -8.52871932815E-01 -8.03275130560E-01 -7.58054787025E-01 -7.22707365259E-01 -6.83998744796E-01 -6.41746100395E-01 -5.94751788554E-01 -5.41545873248E-01 -4.80576246778E-01 -4.10580263404E-01 -3.31186250634E-01 -2.43861528969E-01 -1.53339434516E-01 -6.95389513501E-02 -1.17630289222E-02 9.36408042887E-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 8.69068342913E-02 1 2 -2.16375625915E+00 2 2 -2.96508136302E+00 3 3 1.58375775185E+00 3 4 9.08251373874E-01 4 4 1.76034101327E+00 5 5 8.15798335843E+00 5 6 4.77089403645E+00 6 6 3.53810667931E+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)) -5.60360545718E-01 Q_int 0.00000000000E+00 -5.79933964371E-12 -2.35955795616E-11 -5.40040179458E-11 -9.76646150647E-11 -1.55242902517E-10 -2.27430924846E-10 -3.14948214639E-10 -4.18542802295E-10 -5.38992261668E-10 -6.77104792837E-10 -8.33720343308E-10 -1.00971176899E-09 -1.20598603634E-09 -1.42348546709E-09 -1.66318902709E-09 -1.92611366078E-09 -2.21331567286E-09 -2.52589215887E-09 -2.86498248633E-09 -3.23176982821E-09 -3.62748275063E-09 -4.05339685655E-09 -4.51083648753E-09 -5.00117648552E-09 -5.52584401674E-09 -6.08632045996E-09 -6.68414336123E-09 -7.32090845750E-09 -7.99827177150E-09 -8.71795178041E-09 -9.48173166074E-09 -1.02914616123E-08 -1.11490612638E-08 -1.20565221629E-08 -1.30159103543E-08 -1.40293690475E-08 -1.50991213791E-08 -1.62274732716E-08 -1.74168163926E-08 -1.86696312180E-08 -1.99884902024E-08 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