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

[Lorenzo Paulatto]

On 04/29/2013 06:42 PM, ??? 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?

It is
> And can  you provide some suggestions?
>
Provide a sample case where do you think QE is failing

best regards


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
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