[CP2K-user] [CP2K:12541] ADDED_MOS error for Pd(111) slab: not enough MOs

[Jerry Tanoury]

Dear Forum,
Problem solved.  I had forgotten to explicitly add my basis set to the
input file.

Thank you,
Jerry

On Mon, Nov 25, 2019 at 4:42 PM Jerry Tanoury <jerryt... at gmail.com>
wrote:

> Dear Forum,
> I am running a initial optimization of a Pd(111) supercell for subsequent
> use a surface for hydrogenation studies.  I generated an initial 3x3x2
> supercell using molSimplify and I am running a GEO_OPT calculation to
> optimize the structure (vs. using MD).  I am getting an error about my
> ADDED_MOS when I use SMEARING.   Ihave increased the number of MOs from 15
> to 1000 and still get the same error message.  I have attached my input and
> output files.  What am I missing?
>
> Additionally, is it better to optimize the structure running a GEO_OPT or
> MD calculation?
>
>
> Thank you for your help,
> Jerry
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/c7b4240b-3d7c-4cdc-98c9-d274fd90e692%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/c7b4240b-3d7c-4cdc-98c9-d274fd90e692%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191125/78bf088d/attachment.htm>