[Wien] volume optimization

[tran at theochem.tuwien.ac.at]

Hello,

When you use mBJ (number 28 in case.in0), the total energy is calculated
with LDA (i.e., the mBJ orbitals and electron density are plugged into
the LDA functional), and you can use this total energy for calculation of
energy vs. volume of unit cell. What is not possible, is to use forces for
the optimization of internal parameters. What do you mean by QW, QWR, QD?

Hybrid functionals similar to HSE are in WIEN2k, but I don't know when it
will be released into the distributed WIEN2k version:
http://arxiv.org/abs/1103.4466

F. Tran

On Sun, 8 May 2011, Matthew Stream wrote:

> Dear WIEN2k users and Prof. Blaha:
> 
> Could you teach me if there's a way to calculate the Energy vs. volume
> curve for bulk, QW, QWR, QD (whatever, e.g. GaAs bulk crystal) with
> realistic band gap ( comparable to the experimental value)?
> 
> As far as I know, mBJ is only a potential which is not applicable to the
> optimization, while HSE functional is not yet introduced into WIEN2k.
> 
> Kind regards,
> Mat
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