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: t...@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 >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >