Atom = Ni Z = 28 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 2.2800322E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -5.9696907E+02 2 2 0 2.0000000E+00 -7.0764754E+01 5 2 1 6.0000000E+00 -6.1774748E+01 valence states (zvale) = 18.0000000000000 3 3 0 2.0000000E+00 -7.9415910E+00 4 4 0 2.0000000E+00 -4.0595132E-01 6 3 1 6.0000000E+00 -5.1971150E+00 7 4 1 0.0000000E+00 -9.2579028E-02 8 3 2 8.0000000E+00 -6.7745392E-01 evale = -426.523707404390 selfenergy contribution = 17.5093983131758 paw parameters: lmax = 2 rc = 1.91021804706305 irc = 1416 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 -7.9415910E+00 3.0339364E+00 2.0000000E+00 2 4 0 -4.0595132E-01 -1.0293256E+01 2.0000000E+00 3 3 1 -5.1971150E+00 4.3082126E+00 6.0000000E+00 4 4 1 -9.2579028E-02 -5.8823727E+01 0.0000000E+00 5 3 2 -6.7745392E-01 4.5011391E+00 8.0000000E+00 6 999 2 2.0000000E+00 -8.2989414E+00 0.0000000E+00 evale from matrix elements -4.26523707662888500E+02