Dear Wien2k users, I was trying to volume optimize (some 5 structure changes, 4 atoms per lattice) a cubic case with the command in the optimize.job
Runsp_lapw -cc 0.0001 -ec 0.0001 -i 90 -so -p However, in one or two cases, the SCF did not converge. What changes could be made keeping the same accuracy of charge and energy convergence. SUDDHASATTWA GHOSH -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/5746d319/attachment.htm>