[CP2K:5611] Total number of electrons is not accurate

[Ali KACHMAR]

Hi,

is the RUN_TYPE ENERGY converged? if not, you have to solve this before to
continue for the geometry optimization.

I would use OT  with outer scf in the scf section. Why are you using this
potential  GTH-PADE-q16 for Fe?

and why don't you use this potential  GTH-PBE-q16 since you are setting in
your input file &XC_FUNCTIONAL PBE

EPS_DEFAULT 1.0E-14 is very tight !!! if you wish you could keep it but I
would use EPS_DEFAULT 1.0E-10

thus, I would start the geometry optimization calculation from a very well
converged RUN_TYPE ENERGY.

best regards,
A. Kachmar


On Thu, Aug 21, 2014 at 2:12 PM, <markus... at gmail.com> wrote:

> Hello,
>
> It would be very nice, if somebody can help me with my problem.
>
> When I start a calculation with the attached input file, the program
> starts and in the third optimization step the following warning occurs:
>
>
>
> **** 02:41:38 WARNING in qs_mo_types:set_mo_occupation_3 :: Total number
> *** *** of electrons is not accurate
> ****
> After this warning the calculation aborts with the following error massage:
>
>
>
>
>
>
>
>
>
>
>
>
> * ASSERTION FAILED: F  stack:  error in dbcsr_mm_cannon_multiply at line
> 592 with error type 100  message: Invalid last k specified (A)    1 error
> in dbcsr_mm_cannon_multiply at line   592 libdbcsr| Abnormal program
> termination, stopped by process number 1*
> My problem is, that I and a colleague, who has more experience with the
> program than me, do not know/understand this messages.
>
> Is there someone, who can help me?
>
> Thank you in advance,
>
> Markus
>
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