Dear all I want to get the O2- Pseudopotential, valence orbital is 2s2 2p6. There still has error in the output while it worked when I tried the 2s2 2p5 3d1. Does anybody know the reason? the input is pg Oxygen tm2 2.0 n=O c=pb 0.0 0.0 0.0 0.0 0.0 0.0 1 4 2 0 2.00 0.00 2 1 6.00 0.00 3 2 0.00 0.00 4 3 0.00 0.00 1.15 1.15 1.15 1.15
error : error in pseud2 - nonconvergence in finding starting delta for angular momentum 0 stop parameter =821 Fen