Atom = Cl Z = 17 Perdew - Burke - Ernzerhof GGA Log grid -- n,r0,rmax = 2001 3.6194281E-04 8.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 2.00000000000000 1 1 0 2.0000000E+00 -2.0142205E+02 valence states (zvale) = 15.0000000000000 2 2 0 2.0000000E+00 -1.8446437E+01 3 3 0 2.0000000E+00 -1.5088487E+00 4 2 1 6.0000000E+00 -1.4080189E+01 5 3 1 5.0000000E+00 -6.3278872E-01 evale = -383.604261145357 selfenergy contribution = 21.2018536076925 paw parameters: lmax = 1 rc = 1.51147927706624 irc = 1356 Vloc: Norm-conserving Troullier-Martins form; l= 2;e= 0.0000E+00 Projector method: Vanderbilt (polynomial pseudization) Sinc^2 compensation charge shape zeroed at rc Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -1.8446437E+01 4.7041201E+00 2.0000000E+00 2 3 0 -1.5088487E+00 -1.3170854E+00 2.0000000E+00 3 2 1 -1.4080189E+01 7.3164829E+00 6.0000000E+00 4 3 1 -6.3278872E-01 -3.6633133E+00 5.0000000E+00 evale from matrix elements -3.83604260773758597E+02