[Pw_forum] Comparison of 3.1.1 and 3.2 (cvs)

Konstantin Kudin konstantin_kudin at yahoo.com
Thu Nov 23 18:42:30 CET 2006

--- Huiqun Zhou <hqzhou at nju.edu.cn> wrote:
> (2) Version 3.1.1 is much faster than the cvs version as the former
>   took only 13 scf iterations to reach convergence while the latter
>   needed 16 iterations.

 Dear Huiqun,

 If the number of the SCF iterations is the same regardless of the
number of cpus for both versions, then please post some kind of
convergence pattern like for total energies. That would give developers
a chance to evaluate if any of the recent changes might have caused
this. Sometimes small numerical noise is a benign "feature", and
sometimes it is a bug, so figuring out what is going on for your test
would be useful.

 Also, perhaps you could try a different benchmark to see how things
work there, if there are any differences found there as well.


Sponsored Link

Compare mortgage rates for today. 
Get up to 5 free quotes. 

More information about the users mailing list