Atom = As Z = 33 Perdew - Burke - Ernzerhof GGA Linear grid -- n,rmax = 20001 5.0000000E+01 Non-relativistic calculation all-electron results core states (zcore) = 10.0000000000000 1 1 0 2.0000000E+00 -8.4814662E+02 2 2 0 2.0000000E+00 -1.0635239E+02 5 2 1 6.0000000E+00 -9.5105110E+01 valence states (zvale) = 23.0000000000000 3 3 0 2.0000000E+00 -1.3518587E+01 4 4 0 2.0000000E+00 -1.0329433E+00 6 3 1 6.0000000E+00 -9.7217870E+00 7 4 1 3.0000000E+00 -3.8451869E-01 8 3 2 1.0000000E+01 -3.0668275E+00 evale = -766.735997564033 selfenergy contribution = 27.3320675104929 paw parameters: lmax = 2 rc = 1.70000000000000 irc = 681 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 -1.3518587E+01 3.4103075E+00 2.0000000E+00 2 4 0 -1.0329433E+00 -2.8579265E+00 2.0000000E+00 3 3 1 -9.7217870E+00 4.7276422E+00 6.0000000E+00 4 4 1 -3.8451869E-01 -9.2610652E+00 3.0000000E+00 5 3 2 -3.0668275E+00 5.2394535E+00 1.0000000E+01 6 999 2 2.0000000E+00 -6.0166839E+00 0.0000000E+00 evale from matrix elements -7.66737125602644500E+02