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

[GAO Zhe]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130430/1f17b799/attachment.html>