[CP2K:8039] Calculating energy of bulk Fe using KPOINTS

Charles Griego charles... at student.nmt.edu
Thu Aug 11 04:48:09 CEST 2016


Hi Juerg,

No, I do not think I specified parameters for smearing. Do you have any
suggestions for specifying the appropriate smearing in the input file?
And by additional states, do you mean oxidation states and multiplicity?

Best

Charles Griego

On Fri, Aug 5, 2016 at 2:07 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> just guessing: have you included additional states and an
> appropriate smearing of the occupation?
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
> From: charles... at student.nmt.edu
> Sent by: cp... at googlegroups.com
> Date: 08/04/2016 02:50PM
> Subject: [CP2K:8038] Calculating energy of bulk Fe using KPOINTS
>
> Hello,
> I am trying to calculate properties of bulk Iron (BCC), and I'm trying to
> first determine the best number of K-Points to use. Starting with a small
> number (1 or 2) I am able to get a rather quick convergence in the
> simulation. However, once I use 3 or more, the simulation shows no
> convergence at all and does not finish. Has anyone calculated properties of
> a metallic system such as this using k-points in cp2k and experienced
> anything similar?
> Thank you!
> Charles Griego
>
>
>
> --
>
> 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 cp2k+uns... at googlegroups.com.
>
> To post to this group, send email to cp... at googlegroups.com.
>
> Visit this group at https://groups.google.com/group/cp2k.
>
> For more options, visit https://groups.google.com/d/optout.
>
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/
> topic/cp2k/3kcpFxByjlY/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160810/74534591/attachment.html>


More information about the CP2K-user mailing list