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 -2.54947533000 4P 4 1 6.00 0.00000000000 2.00000000000 -1.37687963300 5S 5 0 0.50 0.00000000000 2.00000000000 -0.31541546300 4D 4 2 0.00 0.00000000000 2.20000000000 -0.13033420200 0 Version Number Rb Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -53.06337098910 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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1.05622921407E-02 1.11048842593E-02 1.16750265465E-02 1.22740895832E-02 1.29035096311E-02 1.35647915539E-02 1.42595118514E-02 1.49893217917E-02 1.57559507029E-02 1.65612092841E-02 1.74069931601E-02 1.82952864354E-02 1.92281654422E-02 2.02078025808E-02 2.12364702742E-02 2.23165450439E-02 2.34505117129E-02 2.46409677142E-02 2.58906274938E-02 2.72023270707E-02 2.85790286431E-02 3.00238253423E-02 3.15399460425E-02 3.31307602755E-02 3.47997832326E-02 3.65506807889E-02 3.83872746239E-02 4.03135473762E-02 4.23336477829E-02 4.44518958712E-02 4.66727881048E-02 4.90010025125E-02 5.14414037212E-02 5.39990479256E-02 5.66791877171E-02 5.94872767488E-02 6.24289741920E-02 6.55101489790E-02 6.87368836681E-02 7.21154780920E-02 7.56524524255E-02 7.93545499527E-02 8.32287391252E-02 8.72822151495E-02 9.15224006836E-02 9.59569459890E-02 1.00593727800E-01 1.05440847643E-01 1.10506628569E-01 1.15799610978E-01 1.21328546767E-01 1.27102392207E-01 1.33130298759E-01 1.39421602385E-01 1.45985810399E-01 1.52832586430E-01 1.59971732479E-01 1.67413168668E-01 1.75166909709E-01 1.83243038281E-01 1.91651675012E-01 2.00402944350E-01 2.09506936836E-01 2.18973666397E-01 2.28813023427E-01 2.39034722257E-01 2.49648243663E-01 2.60662770948E-01 2.72087120391E-01 2.83929664360E-01 2.96198248032E-01 3.08900097948E-01 3.22041723186E-01 3.35628807712E-01 3.49666094276E-01 3.64157258807E-01 3.79104775334E-01 3.94509770833E-01 4.10371869518E-01 4.26689026702E-01 4.43457351205E-01 4.60670916898E-01 4.78321562420E-01 4.96398679668E-01 5.14888990407E-01 5.33776311810E-01 5.53041310344E-01 5.72661245299E-01 5.92609701599E-01 6.12856313553E-01 6.33366479544E-01 6.54101070052E-01 6.75016129176E-01 6.96062572829E-01 7.17185884645E-01 7.38325812941E-01 7.59416071394E-01 7.80384046696E-01 8.01150517833E-01 8.21629390437E-01 8.41727452561E-01 8.61344156298E-01 8.80371432869E-01 8.98693547060E-01 9.16187000087E-01 9.32720488074E-01 9.48154926904E-01 9.62343552105E-01 9.75132106045E-01 9.86359122699E-01 9.95856323411E-01 1.00344913566E+00 1.00895734900E+00 1.01219592135E+00 1.01297595038E+00 1.01110582351E+00 1.00639256096E+00 9.98643364891E-01 9.87667387432E-01 9.73277728786E-01 9.55293674868E-01 9.33543181911E-01 9.07865611811E-01 8.78114719478E-01 8.44161887520E-01 8.05899599806E-01 7.63245137903E-01 7.16144477909E-01 6.64576356655E-01 6.08556466611E-01 5.48141728428E-01 4.83434578561E-01 4.14587196111E-01 3.41805579596E-01 2.65353369996E-01 1.85555300126E-01 1.02800135793E-01 1.75429576029E-02 -6.96933832934E-02 -1.58317815985E-01 -2.47671802122E-01 -3.37031494397E-01 -4.25611515049E-01 -5.12570571182E-01 -5.97019124510E-01 -6.78029324598E-01 -7.54647403902E-01 -8.25908709207E-01 -8.90855517931E-01 -9.48557746699E-01 -9.98136617122E-01 -1.03879128624E+00 -1.06982839440E+00 -1.09069441882E+00 -1.10101066757E+00 -1.10061070162E+00 -1.08957995159E+00 -1.06829731521E+00 -1.03747859658E+00 -9.98221820372E-01 -9.52054742316E-01 -9.00985349886E-01 -8.47556841388E-01 -7.94909590174E-01 -7.46854011004E-01 -7.09119049965E-01 -6.68283984107E-01 -6.24314235929E-01 -5.76146921089E-01 -5.22458177477E-01 -4.61841332513E-01 -3.93155564224E-01 -3.16090913334E-01 -2.32058397300E-01 -1.45528185026E-01 -6.58333686284E-02 -1.10496628999E-02 8.58433418165E-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 1.31224610972E-01 1 2 -2.11480051203E+00 2 2 -2.86839004442E+00 3 3 1.77874596099E+00 3 4 1.05096301132E+00 4 4 1.90064701946E+00 5 5 8.72595574423E+00 5 6 4.93206853714E+00 6 6 3.55469396857E+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)) -5.56521482243E-01 Q_int 0.00000000000E+00 -5.76008139746E-12 -2.34358508460E-11 -5.36384413172E-11 -9.70034809109E-11 -1.54191995954E-10 -2.25891346239E-10 -3.12816193525E-10 -4.15709504470E-10 -5.35343589193E-10 -6.72521176714E-10 -8.28076528572E-10 -1.00287659194E-09 -1.19782219361E-09 -1.41384927634E-09 -1.65193017894E-09 -1.91307496171E-09 -2.19833277876E-09 -2.50879329892E-09 -2.84558817683E-09 -3.20989257605E-09 -3.60292674601E-09 -4.02595765455E-09 -4.48030067820E-09 -4.96732135199E-09 -5.48843718105E-09 -6.04511951605E-09 -6.63889549472E-09 -7.27135005177E-09 -7.94412799961E-09 -8.65893618228E-09 -9.41754570522E-09 -1.02217942434E-08 -1.10735884307E-08 -1.19749063333E-08 -1.29278000098E-08 -1.39343981614E-08 -1.49969088753E-08 -1.61176224643E-08 -1.72989144057E-08 -1.85432483840E-08 -1.98531794397E-08 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