Atom = Mn Z = 25 Perdew-Wang correlation Log grid -- n,r0,rmax = 2001 2.5326229E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -4.6739398E+02 2 2 0 2.0000000E+00 -5.3733169E+01 5 2 1 6.0000000E+00 -4.6132491E+01 valence states (zvale) = 15.0000000000000 3 3 0 2.0000000E+00 -6.1529632E+00 4 4 0 2.0000000E+00 -3.8234915E-01 6 3 1 6.0000000E+00 -3.9825956E+00 7 4 1 0.0000000E+00 -1.0978147E-01 8 3 2 5.0000000E+00 -5.3283012E-01 evale = -280.225801178580 selfenergy contribution = 12.5406373221123 paw parameters: lmax = 2 rc = 1.90842495894068 irc = 1411 Vloc: Norm-conserving Troullier-Martins form; l= 3;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 6 No. n l Energy Cp coeff Occ 1 3 0 -6.1529632E+00 9.8247438E-01 2.0000000E+00 2 4 0 -3.8234915E-01 -4.6432007E-01 2.0000000E+00 3 3 1 -3.9825956E+00 6.6361861E+00 6.0000000E+00 4 4 1 -1.0978147E-01 3.1778913E+02 0.0000000E+00 5 3 2 -5.3283012E-01 7.0480929E+01 5.0000000E+00 6 999 2 2.0000000E+00 9.6731913E+01 0.0000000E+00 evale from matrix elements -2.80225801114698413E+02