[CP2K:4706] Re: Why simulation with PBE functional is too slow?

Huan Wang huan... at mail.huji.ac.il
Mon Oct 7 20:14:26 CEST 2013


Hi Matt,
I received a message that I can not attach files larger than 8 Mb. As a
result, my output file may not be send to you. Sorry about that.

Huan


On Mon, Oct 7, 2013 at 7:43 PM, Matt W <MattWa... at gmail.com> wrote:

> Hi Huan,
>
> it is not normal for one GGA functional to be massively more expensive
> than another - typically PBE is one of the most robust in fact.
>
> You have a few unusual keywords in your input, so it is hard to comment
> without seeing the output:
>
> Is each SCF cycle slower with PBE, or do you need many more SCF cycles?
> How are you estimating memory usage? If you are monitoring it with, say,
> "top" linux command, is the memory usage consistent or does it peak in some
> section that you can identify (localization maybe?)?
>
> Also, and maybe most importantly, if you strip your input down to a very
> simple calculation do you see these differences? You need to debug your
> results like you would some computer code your wrote. And without a sample
> of the output it is hard to help.
>
> Matt
>
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