My Community

Hi,

I was wondering if the following is possible in vasp:
A static calculation of a cell at a non-zero temperature.
I want to use this to check if a defect atom becomes unstable/less stable in favor of the clean system with regard to a certain temperature.
For this I would do calculations at different temperatures for both systems, and their difference in E0 or F(at certain T) should change sign at some point.

Can this be done? or do I have to do some sort of MD calculation for this?

thx,
Danny

please note that vasp only accounts for the electronic T, i.e. the excitation of certain phonon modes at elevated T is not taken into account for. Therefore I doubt whether your problem can be solved easily with vasp.

(a difficult solution with vasp would also be usefull )

So, just to be sure, the E given for a MD calculation(with IBRION=0, SMASS= -3 and POTIM=5.0) at the end of the first ionic step can not be considered to include the thermal temperature of the system?

thx
Danny

if you do MD, T includes the electronic T (via the semaring width of the electronic levels) and the contribution due to the kinetic energy of the ions ( T=2*Ekinetic/(the degrees of freedom) ).