Resp. Sir Thanks for the reply. Regards Azam
On Mon, May 2, 2016 at 9:29 AM, delamora <delam...@unam.mx> wrote: > On the other hand the optimization of parameters can help you to > discriminate or confirm a crystal structure, I was lucky enough to find > that Li2O2 had two crystalline structures so I did a long optimization of > them and found that one was correct and the other was not (now this > calculation would require little computer time!) > > So, if you have experimental results and you have more than one possible > structures then the optimization can help you to eliminate the wrong ones. > ------------------------------ > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora < > delam...@unam.mx> > *Enviado:* lunes, 2 de mayo de 2016 11:00:56 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Why structural relaxation? > > > Sometimes the change of parameters do not affect the electronic structure > results, for example in Fe I suppose that small changes in parameters will > affect little, but there are other cases that these small changes have a > large effect, for example; > > Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if > you calculate the cubic structure DOS increases substantially at Ef > > Pablo > ------------------------------ > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de sikander Azam < > sikander.physi...@gmail.com> > *Enviado:* lunes, 2 de mayo de 2016 08:32:27 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* [Wien] Why structural relaxation? > > Dear All > > Why the structural relaxation is important and what will be its effect on > the calculations. > > Thanks in advance. > > Regards > > Azam > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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