DFT can do everything if we have a reasonable functional for it. If you want to do hight T, you need to have a functional that can describe hight T. At this moment, as I know, there is no such functional available. So, not only Wien2k but also other DFT-based codes CANN'T do no zero total energy.<div>
Correct me if I am wrong.</div><div><br clear="all">--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>
<br><br><div class="gmail_quote">2009/10/12 Debojyoti Mukherjee <span dir="ltr"><<a href="mailto:debojyoti.kunal@gmail.com">debojyoti.kunal@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear User,<br>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? <br>
Thank you in advance for any help.<br><font color="#888888">Debojyoti Mukherjee.<br>
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