[Wien] Why structural relaxation?

[delamora]

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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at 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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de sikander Azam <sikander.physicst at 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
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