Atom = As Z = 33 Perdew-Wang correlation 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 -8.4667543E+02 2 2 0 2.0000000E+00 -1.0618620E+02 5 2 1 6.0000000E+00 -9.5055803E+01 valence states (zvale) = 23.0000000000000 3 3 0 2.0000000E+00 -1.3461169E+01 4 4 0 2.0000000E+00 -1.0472496E+00 6 3 1 6.0000000E+00 -9.7031106E+00 7 4 1 3.0000000E+00 -3.9499985E-01 8 3 2 1.0000000E+01 -3.0851958E+00 evale = -760.795237562855 selfenergy contribution = 27.3130638932637 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 -1.3461169E+01 3.4919656E+00 2.0000000E+00 2 4 0 -1.0472496E+00 -2.9101229E+00 2.0000000E+00 3 3 1 -9.7031106E+00 4.8475725E+00 6.0000000E+00 4 4 1 -3.9499985E-01 -9.3068469E+00 3.0000000E+00 5 3 2 -3.0851958E+00 5.3853256E+00 1.0000000E+01 6 999 2 2.0000000E+00 -6.0494911E+00 0.0000000E+00 evale from matrix elements -7.60796361370378400E+02