*Dear Eric.* *I met the same problem with you 3 years ago. But I did not fix it. I think it is related with the functional, which does not include dynamical dipole interaction.* * * *There are some discussion about the vander Waals interaction in PWSCF. I hope it will help you:)* *http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html*<http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html> * * *On Thu, Mar 24, 2011 at 12:33 AM, Eric Germaneau <germaneau at gucas.ac.cn>wrote: * > > * Dear all, > > I'm trying to optimize unit cell parameter of graphite. > The problem is the c axis gets too long. > Starting from published data my initial parameters are a=4.59203 Bohr and > c=12.513 Bohr. > The final values are 4.664 and 15.829 respectively. > I need someone to explain to me what I did wrong, I've attached my input > file. > That's a basic calculation so it's very frustrating to not make it done. > I thank you in advance, > > Eric. > > * > *-- > * * Be the change you wish to see in the world > ? Mahatma Gandhi ? > > Dr. ?ric Germaneau <germaneau at gucas.ac.cn> > > College of Physical Sciences > Graduate University of Chinese Academy of Sciences > Yuquan Road 19A > Beijing 100049 > China > > Please consider the environment before printing this email. > Consid?rez svp l'environnement avant d'imprimer cet email. * > * > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > *
* -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110323/c3216f83/attachment.htm
