[Pw_forum] Too many r-vectors?
On Wed, 2013-03-27 at 08:31 +0800, Wei Zhou wrote: > when I relax a structure, the error "Too many r-vectors?" appears increase the value of mxr in PW/src/ewald.f90, PW/src/force_ew.f90, PW/src/stres_ewa.f90, recompile P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] phonon calculation in finite temperature
Dear Dr. Wang, as far as i know, phonon calculation in finite temperature has not been implemented up till now. Best! Yuewen 2013/3/25 wangwei > Dear, > Whether the phonon calculation can be run in finite temperature by pwscf > program? And how to set the temperature? > > With best regards and thanks for any reply! > > W. Wang > Huaibei Normal University > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will persist until I succeed! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130328/37e3a200/attachment.html
[Pw_forum] phonon calculation in finite temperature
Dear Wang Wei, You can do that by running a MD at finite temperature, then analyzing the trajectory. Bests On Mon, Mar 25, 2013 at 12:11 AM, wangwei wrote: > Dear, > Whether the phonon calculation can be run in finite temperature by pwscf > program? And how to set the temperature? > > With best regards and thanks for any reply! > > W. Wang > Huaibei Normal University > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Jia Chen webpage: www.princeton.edu/~jiachen
