Dear Peter Blaha Sir and wien2k users, I have a question regarding the effect on structure due to temperature. There is a option in min_lapw in wien2k (*user guide section 8.15.3* , *page 138*) , we can create the case.inM file in such a way to get temperature dependent molecular dynamics by using NOSE thermostat. I do not know much about that. But is that a way to create some temperature dependent effect on the structure?....looking forward to your answer very eagerly.
With best regards, Shamik Chakrabarti -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100323/6b304cdc/attachment.htm>