[Wien] effect of temperature on structure

shamik chakrabarti shamikphy at gmail.com
Tue Mar 23 09:54:51 CET 2010


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
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