[Wien] volume optimization

[Matthew Stream]

Dear Prof. Tran:
thank you for your prompt reply.

 > What is not possible, is to use forces for
 > the optimization of internal parameters.

   I got it.

 > What do you mean by QW, QWR, QD?
   QW :Quantum Well,
   QWR:Quantum Wire, and
   QD :Quantum Dot,
   respectively.
   Is the similar procedure you suggested applicable to these structures,
   if I use super cells appropriately for them?

Thank you in advance.

Mat

-------- Original Message --------
Subject: Re: [Wien] volume optimization
From: tran at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: 2011/05/08 16:28

> 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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