[Pw_forum] convergence issues

[Miguel Martínez]

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 

-- 
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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
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