Dear all,
As far as known, it is very important to determine a good basis set size and
k-mesh before doing lengthy calculations.
Then,how to do these convergence testing? The total energy of the system is
the only parameter to be evaluated? If it is, what is the criterion of the
convergency?
Any help will be appreciated.
Best regards
-------------------------------------------------
Lijun Zhang
National Lab of Superhard Materials, Jilin University, Changchun 130012, China
---------------------------------
????G???????????????????
?????D?????????
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20051107/83c623ee/attachment.htm
