[Wien] High Temperature DFT

[Huolin Xin]

Hi Debo,

You can do DFT at zero temperature and then include phonon and
electronic entropy. Basically, you get the ground state energy for
zero temperature and then calculate the free energy at high
temperature.

Huolin

2009/10/12 Debojyoti Mukherjee <debojyoti.kunal at gmail.com>:
> Dear User,
> I am new to the DFT calcualtion and I want to know whether there is any way
> to do high temperature total energy calculations within the wien2k code. I
> searched the manual and didn't find anything. So, is there any other
> software tool which has this capability?
> Thank you in advance for any help.
> Debojyoti Mukherjee.
>
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