Atom = Cr Z = 24 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 2.6302676E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -4.2908918E+02 2 2 0 2.0000000E+00 -4.8685974E+01 5 2 1 6.0000000E+00 -4.1417487E+01 valence states (zvale) = 14.0000000000000 3 3 0 2.0000000E+00 -5.6300939E+00 4 4 0 2.0000000E+00 -3.5618686E-01 6 3 1 6.0000000E+00 -3.6052632E+00 7 4 1 0.0000000E+00 -1.0512089E-01 8 3 2 4.0000000E+00 -4.5597341E-01 evale = -246.422543968658 selfenergy contribution = 11.0840790439470 paw parameters: lmax = 2 rc = 2.30299562468102 irc = 1439 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 -5.6300939E+00 4.0838349E+00 2.0000000E+00 2 4 0 -3.5618686E-01 -1.0812523E+01 2.0000000E+00 3 3 1 -3.6052632E+00 5.6702250E+00 6.0000000E+00 4 4 1 -1.0512089E-01 -5.6277434E+01 0.0000000E+00 5 3 2 -4.5597341E-01 6.9079680E+00 4.0000000E+00 6 999 2 2.0000000E+00 -6.6281578E+00 0.0000000E+00 evale from matrix elements -2.46422544128119500E+02