[CP2K:5624] Total number of electrons is not accurate

Ali KACHMAR ali.kac... at gmail.com
Tue Sep 2 17:13:26 CEST 2014


Hi,

I did not look at your input  and output files.

please take the Fe : GTH-PBE-q16 from this website:
http://wiki.wpi.edu/images//images/0/0c/GTH_POTENTIALS_5-12-10.txt

please use the attached input file to see if you will get the same error.

best,
Ali


On Tue, Sep 2, 2014 at 4:22 PM, <markus... at gmail.com> wrote:

> Hi,
>
> I have thought about the RUN_TYPE ENERGY convergence. I think, that to get
> the convergence in the SCF calculation step can not be the solution,
> because this warning and error messages occur during the SCF step. For
> comparison, i have attached the input- and output-file of a single point
> calculation of a smaller system. There the warning and the error messages
> (s. above) also occurs.
>
> Regarding OT I have heard, that the use of OT for my systems is not
> advisable for systems with a small band gap like this transition metal
> system. Therefore I do not want to use it.
>
> It would be very nice, if someone can help me. Is there someone, who knows
> the warning or the error messages?
>
> Markus
>
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