Try calculating it and report it here. That will be a nice exercise for you.
On Tue, Apr 30, 2013 at 1:42 PM, ??? <18733462676 at 163.com> wrote: > yes. > except this,i want to know how much the difference of Tc calculated with > different pseudopotential is . > > > > > ???????? > > Yun Wang <yun.wang at griffith.edu.au>??? > > > 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 > > _______________________________________________ > Pw_forum mailing list > 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 ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130430/0d1f56cf/attachment.html
