On 2 November 2012 13:26, Sonu Kumar <1009ukumar at gmail.com> wrote:
> > To add further.... > You are using only ecutwfc with default ecutrho=4*ecutwfc, > Set ecutrho somewhere between 8 -10 times of ecutwfc. > This is not always necessary with PAW datasets. Of course, every dataset must be tested separately and its convergence thresholds determined w.r.t. the desired accuracy. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121105/df3eecff/attachment.html
