Dear Wien2k users, Due to some problems at the master node (nx0), optimize.job (21 c/a ratio changes with -cc 0.0001 -ec 0.0001 -so) crashed after completing 3 cases at nx 80 node.
I again used clean_lapw and started optimize.job at nx80. However, I have not sure if it has started with the 4th structure case or started the job again. Is their any specific command in Wien2k to take care of such scenario as I am working on a very complicated system with more than 5 inequivalent atoms and 36 atoms in the primitive cell Any suggestions would be useful . Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100608/94dd71e5/attachment.htm>