[Pw_forum] why do we relax a system

[Mojtaba Mirseraji]

Hi UTO

In general, we have to relax the structure and achieve the minimum
energy and near the zero pressure!
Because this relaxed structure is the best choice for the rest of
research and it is different from experimental reports due to some
approximations such as DFT, XC functionals and ...!!!!
Relaxed structures and their atomic positions are needed for future
calculations (like DOS, PDOS, Band Structures, .....)

Regards


Mojtaba Mirseraji
Ph.D Candidate
Physics Group
Arak Univ.
I.R.IRAN

On 2/26/15, TIMOTHY UTO <timuto at yahoo.com> wrote:
> please can someone help me on what other parameters obtained when an alloy
> is been relaxed? i know that the atomic position can be obtain by relaxation
> but what else? if one want to get the lattics parameter of an alloy that
> those not exist or have an experimental value and also to fine the K point
> of the alloy. please help needed. have gone through some of the lectures on
> QE and the examples.
>
> UTO TIMOTHY
> PhD student UI
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