Re: [Wien] Why structural relaxation?

[sikander Azam]

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
>
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [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-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
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Re: [Wien] Why structural relaxation?

[delamora]

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 
 en nombre de sikander Azam 

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


DOS-Bi.pdf
Description: DOS-Bi.pdf
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