Dear Alvaro,
--- On Fri, 8/14/09, spmmal <spmmal at gmail.com> wrote:
>> Hello I am doing a scf calculation system and uses? degauss = 0.003
>> and? needed change it paar 0001. With this new value, the calculation >>
>> does? not converge. What may be happening?
?
> Is there any general rule of setting parameters to make the
> SCF calculation? converge. Thanks.
First of all, you shoud follow general Netiquette accepted in this forum:
provide your affiliation.
Then the best choice (or a general rule) is the use of default parameters.
See /Doc/PW.txt file and example files. Change default value if you know what
you are doing.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
