[Pw_forum] convergence issues

Miguel Martínez miguel.martinez at ehu.es
Tue Jan 27 17:57:07 CET 2009


Hello Jonas,

After a quick glance, I'd say that you aren't using a high enough
cutoff, at least for the charge density. As you are using an ultrasoft
pseudopotential, you probably need to set ecutrho to somewhere close to
10 times ecutwfc. The mixing parameter also seems a tad too low.

Also, to do a relaxation you may be interested to set all the masses to
a similar value, since the light mass of the hydrogen atoms are making
them more susceptible to forces.

Regards,

Miguel 

-- 
----------------------------------------
Miguel Martínez Canales
   Condensed Matter Physics Dpt.
   UPV/EHU
   Faculty of Science and Technology
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
----------------------------------------

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw 




More information about the users mailing list