Dear Wien2k users, I approached the total energy of a compound with Fd-3 m spacegroup (227) in the following way
1. runsp_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p 2. runsp_lapw -cc 0.0001 -ec 0.0001 -p I checked the SCF files; no Ghost bands Then I ran spin orbit coupling programs Then I ran Runsp_lapw -cc 0.0001 -ec 0.0001 -so -p I got the message in the dayfile while lapw0 was running ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX Can anybosy tell me what this mesaage means and if I am doing some mistake? Any suggestions would be of great help Thanks Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/e8966ef6/attachment.htm>