Generated using Vanderbilt code, version 7 3 4 Author: Seungwu Han Generation date: 17 1 2003 Vanadium PBE with core correction and semicore states in core 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 2.40000000000 -0.34560398200 3D 3 2 3.00 10.00000000000 2.10000000000 -0.37960403400 4P 4 1 0.00 10.00000000000 2.60000000000 -0.10612578500 0 Version Number V Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 5.00000000000 Z valence -27.04821531170 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 853 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 3D 2 3.00 4P 1 0.00 0.00000000000E+00 1.84220909043E-06 3.71590817425E-06 5.62163552895E-06 7.55993863312E-06 9.53137432374E-06 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3.86884825685E-01 4.03486164534E-01 4.20612405179E-01 4.38259375824E-01 4.56419962739E-01 4.75083759184E-01 4.94236684702E-01 5.13860579729E-01 5.33932771066E-01 5.54425611097E-01 5.75305990857E-01 5.96534826063E-01 6.18066521720E-01 6.39848413091E-01 6.61820191589E-01 6.83913314079E-01 7.06050408020E-01 7.28144671629E-01 7.50099285523E-01 7.71806837830E-01 7.93148782788E-01 8.13994938999E-01 8.34203051167E-01 8.53618427021E-01 8.72073677994E-01 8.89388580119E-01 9.05370090450E-01 9.19812541141E-01 9.32498049586E-01 9.43197178617E-01 9.51669881343E-01 9.57666777373E-01 9.60930793664E-01 9.61199218684E-01 9.58206205220E-01 9.51685764913E-01 9.41375283770E-01 9.27019593228E-01 9.08375606356E-01 8.85217534234E-01 8.57342661719E-01 8.24577659165E-01 7.86785362585E-01 7.43871939915E-01 6.95794307899E-01 6.42567635118E-01 5.84272703733E-01 5.21062863154E-01 4.53170236040E-01 3.80910791886E-01 3.04687837533E-01 2.24993423790E-01 1.42407136672E-01 5.75917119431E-02 -2.87150600300E-02 -1.15712626891E-01 -2.02554519988E-01 -2.88369924724E-01 -3.72289834478E-01 -4.53477245012E-01 -5.31160268913E-01 -6.04666346805E-01 -6.73454827924E-01 -7.37144167378E-01 -7.95528806264E-01 -8.48579624593E-01 -8.96420767129E-01 -9.39274977043E-01 -9.77369683758E-01 -1.01079768119E+00 -1.03933023714E+00 -1.06218830052E+00 -1.07779121125E+00 -1.08352467542E+00 -1.07560608303E+00 -1.04916937167E+00 -9.98864824034E-01 -9.19487498780E-01 -8.12142668333E-01 -6.85656648935E-01 -5.50359574977E-01 -4.11698182927E-01 -2.77101930764E-01 -1.56015120556E-01 -5.96566598422E-02 -1.58642384815E-03 3.05140906323E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.51509388632E-01 1 2 -1.89043944290E+00 2 2 3.34405828320E-02 3 3 3.52357504988E+00 3 4 -1.68319633717E+00 4 4 3.65545921424E+00 5 5 9.37087281887E+00 5 6 1.30058250977E+01 6 6 1.75376921080E+01 8 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)) -6.45918829680E-01 Q_int 0.00000000000E+00 -1.52840851972E-12 -6.21858470865E-12 -1.42326896151E-11 -2.57393839455E-11 -4.09140676972E-11 -5.99391283190E-11 -8.30041976985E-11 -1.10306418284E-10 -1.42050718663E-10 -1.78450098922E-10 -2.19725926145E-10 -2.66108240377E-10 -3.17836071455E-10 -3.75157767052E-10 -4.38331332351E-10 -5.07624781739E-10 -5.83316502949E-10 -6.65695634084E-10 -7.55062453968E-10 -8.51728786300E-10 -9.56018418073E-10 -1.06826753278E-09 -1.18882515891E-09 -1.31805363425E-09 -1.45632908659E-09 -1.60404193135E-09 -1.76159738676E-09 -1.92941600719E-09 -2.10793423524E-09 -2.29760497329E-09 -2.49889817513E-09 -2.71230145846E-09 -2.93832073885E-09 -3.17748088606E-09 -3.43032640333E-09 -3.69742213069E-09 -3.97935397275E-09 -4.27672965228E-09 -4.59017949002E-09 -4.92035721199E-09 -5.26794078508E-09 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