[Pw_forum] scf

[Eyvaz Isaev]

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