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,"???" <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? > > > ?????????????? <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://pwscf.org/pipermail/pw_forum/attachments/20130430/d66279ce/attachment.html
