Thank you Dr. Tan. On Thu, Aug 24, 2017 at 5:36 PM, Tan Hengxin <tanh...@gmail.com> wrote:
> Dear Bhushan, > > The best cutoff energy should be the well tested one, which satisfies your > requests. Generally, I would use the largest cutoff energy for the > wavefunction in the pseudopotential files as the start point. > > I don't think there is a very clear boundary line between uspp and ncpp, > and, the energy range of ncpp can also be very large. Generally, ncpp would > be more expensive than uspp. > What kind of pseudopotential you use should depend on your request again. > Nobody requires that you must us this or that kind of pseudopotential. The > one that gives the real physics is the best one. > > Best, > Tan > THU > > On Thu, Aug 24, 2017 at 7:33 PM, B S Bhushan <ecebhus...@gmail.com> wrote: > >> Dear Experts, >> >> I'm new to Quantum Espresso. As a starter, I have got few questions while >> performing simulations. >> >> (1) In what range the wavefunction cutoff range for Ultrasoft, >> normconserving and PAW pseudopotentials lies? >> I read on google that, for ultrasoft pseudopotentials the wavefunction >> cutoff ranges from 20-50 Ry, while for norm-conserving pseudopotentials it >> is from 60-100 Ry. Is it correct ?. or the norm-conserving pseudopotentials >> can also have range starting from 20-100 Ry ?. >> >> (2) I am simulating defects in graphene. Which pseudopotential should I >> prefer for graphene, Ultrasoft or Norm-conserving or PAW ? >> >> >> I am really thankful for your valuable time and knowledge. >> >> Thank you. >> >> >> Sincerely, >> B. S. Bhushan, >> CNT Laboratory, >> ABV - Indian Institute of Information Technology and Management, >> Gwalior, India. >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > Tan Hengxin > Department of physics, THU. > Beijing 100084, China > Office: B403,New Science Building > E-mail:t <e-mail%3ath...@mails.tsinghua.edu.cn>anh...@gmail.com > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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