Generated using Vanderbilt code, version 7 3 2 Author: P. Giannozzi Generation date: 11 4 2002 Mn PBE with s and p semicore states in valence - rinner = 1.0 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.60000000000 -6.31184660600 3P 3 1 6.00 10.00000000000 1.60000000000 -4.01255152900 4S 4 0 2.00 10.00000000000 1.60000000000 -0.37536488300 4P 4 1 0.00 10.00000000000 1.60000000000 -0.10071976200 3D 3 2 5.00 10.00000000000 1.60000000000 -0.49768182300 0 Version Number Mn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 15.00000000000 Z valence -208.58508348300 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 879 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 4P 1 0.00 3D 2 5.00 0.00000000000E+00 1.69483236320E-06 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2.73168920431E+00 2 2 1.28742244122E+00 3 3 1.74677696662E+01 3 4 -3.27717087920E+01 4 4 5.90068922772E+01 5 5 1.01585079742E+02 5 6 -1.13042917216E+02 6 6 1.25549408976E+02 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)) 7.61119469412E-02 Q_int 0.00000000000E+00 -1.69136057834E-11 -6.88158230818E-11 -1.57501151206E-10 -2.84836015685E-10 -4.52761420081E-10 -6.63295692174E-10 -9.18537327815E-10 -1.22066793588E-09 -1.57195528785E-09 -1.97475647567E-09 -2.43152118174E-09 -2.94479506481E-09 -3.51722326600E-09 -4.15155403909E-09 -4.85064250929E-09 -5.61745456520E-09 -6.45507088847E-09 -7.36669112596E-09 -8.35563820947E-09 -9.42536282811E-09 -1.05794480587E-08 -1.18216141594E-08 -1.31557235333E-08 -1.45857858660E-08 -1.61159634455E-08 -1.77505766686E-08 -1.94941097427E-08 -2.13512165868E-08 -2.33267269414E-08 -2.54256526937E-08 -2.76531944243E-08 -3.00147481849E-08 -3.25159125145E-08 -3.51624957018E-08 -3.79605233027E-08 -4.09162459225E-08 -4.40361472710E-08 -4.73269525001E-08 -5.07956368348E-08 -5.44494345060E-08 -5.82958479977E-08 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