[Pw_forum] Is the results of structural relaxiation by pwscf accurate?

[Yun Wang]

The validity of the optimization results using PWscf can be verified
through the comparison with the available experimental data.


On Tue, Apr 30, 2013 at 3:19 PM, GAO Zhe <flux_ray12 at 163.com> wrote:

> According to the pointview of methods/theories implemented in DFT codes,
> all of the relaxed structures from QE, VASP and CASTEP are definitely
> reliable.
> But, these codes use different pseudo-potentials, which induce slight
> fluctuation to the final structure.
> Most important, all the structures should be obtained from the converged
> computational parameters. Otherwise, there is no code being able to provide
> "reliable" structure.
>
> --
> GAO Zhe, Dr.,
> Research Engineer, Quartz,
> Saint-Gobain Research (Shanghai),
> No. 55, Wenjing-road, Minhang-district, Shanghai, China
>
> At 2013-04-30 00:42:32,"李晓川" <18733462676 at 163.com> wrote:
>
> dear all
>        According to my trying with different software,i found that there
> is a large difference between relaxiation with pwscf and other
> software(e.g.vasp and castep),So i want to know wh ether the relaxiation of
> pwscf is reliable? And can  you provide some suggestions?
>
>
> 来自网易手机号码邮箱了解更多 <http://shouji.163.com>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Dr. Yun Wang
Research Fellow
Centre for Clean Environment and Energy
Griffith School of Environment
Gold Coast Campus, Griffith University
QLD 4222, Australia
Tel:(61-7) 5552 8456
Fax:(61-7) 5552 8067
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130430/d66279ce/attachment.html>