[Wien] High Temperature DFT

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 an

[Wien] High Temperature DFT

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 : > Dear User, > I am new to the DFT calcualti

[Wien] High Temperature DFT

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.Co

[Wien] High Temperature DFT

I think this is correct, and incorrect. There are two issues here: a) At high T (how high?) what entropy terms are you going to include? Phonons can be included without problem. You can include the temperature dependence of the Fermi-Dirac distribution using TEMPS, and this is rigorously correct a