Hello All, I am working with the TiC example in the user guide. I run the StructGen command, the SCF calculations and then do the volume optimization. I notice that the case.struct file changes after volume optimization, however the lattice parameter in case.struct file doesn't match up with the optimized lattice parameter that is given by the .outputeos file. If we want to perform further calculations using a volume optimized structure, are we supposed to use the updated case.struct file that the program creates, or do we need to manually edit the case.struct file to provide the optimized lattice parameter given in the .outputeos file?
Judy Cherian Graduate Student Florida State University/NHMFL Tallahassee, FL -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/768d81f0/attachment.htm>