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

[mohnish pandey]

Try calculating it and report it here. That will be a nice exercise for
you.


On Tue, Apr 30, 2013 at 1:42 PM, 李晓川 <18733462676 at 163.com> wrote:

> yes.
> except this,i want to know how much the difference of Tc calculated with
> different pseudopotential is .
>
>
>
>
> 发自我的小米手机
>
> Yun Wang <yun.wang at griffith.edu.au>编写：
>
>
> 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>
>>
>>
>>
>>
>> _______________________________________________
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>>
>
>
>
> --
>
> 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
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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