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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