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

[Charles Griego]

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
>
>
>
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