About SMEAR & MIXING
MattWa... at gmail.com
Wed Feb 6 20:19:51 CET 2013
You can search for "Fermi-Dirac smearing" in this forum, where there are a
couple of suggestions on references. You might be best looking into
suggestions from various plane wave codes that are more regularly used for
simulating metals. From memory suggestions are from 0.1-0.3 eV across and
down the transition metals / but you can easily find information on the
The temperature you use depends on the density of states at/around (around
being defined by the temperature you use) the Fermi level. Ideally you want
to use as high a temperature (helps SCF convergence and, maybe, increases
the accuracy of the gamma point only approximation) as possible, without
really changing the properties of the material you are looking at...
On Monday, 4 February 2013 05:38:34 UTC, MR.Chem wrote:
> HEY, I AM TRYING TO CALCULATING COBALT SURFACE, AND USING SMEAR & MIXING
> METHOD. BUT I AM NOT SURE HOW TO SET UP "ELECTRONIC_TEMPERATURE [K]" .
> WHERE CAN I FIND THE TEMPERATURE? IS IT AROUND 2000K~3000K? DOES IT
> CAN AFFECT THE RESULTS A LOT?
> ABOUT MIXING PART, I WROTE LIKE THIS:
> METHOD BROYDEN_MIXING
> ALPHA 0.1
> BETA 1.5
> NBROYDEN 8
> IS THAT OK???
> ALSO, CAN SOMEONE SUGGEST KINDA REFERENCES THAT INTRODUCING THIS METHOD,
> THANK YOU VERY MUCH FOR HELP!!!!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user