[CP2K:4116] Re: MD-QS: temperature failed to control.
fu... at chemie.uni-siegen.de
Thu Oct 25 07:49:18 UTC 2012
Dear Wang Riping,
it depends in each case. After a closer look at your input, I think that
the problem is not in a and b directions, but in c direction. I suggest
that you double the layers in c direction. This could already solve the
Am Dienstag, 23. Oktober 2012 12:20:10 UTC+2 schrieb Northstar:
> Dear Andreas Funk
> Thank you very much for suggestion.
> I am testing.
> With supercell to set in this code, how many atoms are generally satisfied
> to stabilize the temperature and volume?
> WANG Riping
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user