Is your calculated stress OK with USPP at vaishing electric field? SB On Apr 1, 2009, at 4:48 PM, hanghui chen wrote:
> Dear PWscf developers and in particular Professor Baroni, > Thank you very much for your instructions. > I did the test to check the forces and stress in the Berry > phase method with the ultrasoft pseudopotential. The forces are > correct but the stress is around 50% smaller. I am not sure whether > it is due to the ultrasoft pseudopotential or not. > I would greatly appreciate it if the developers of QE could > reexamine the calculation of stress in the Berry phase method with > the ultrasoft pseudopotential. > Best wishes. > > Hanghui Chen > Department of Physics, > Yale University > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090401/cab043e6/attachment-0001.htm
