[CP2K:8049] Calculating energy of bulk Fe using KPOINTS

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 11 10:49:37 CEST 2016


Hi

CP2K calculates by default only N/2 (number of electrons / 2, for spin restricted cases)
states. For metals you need additional state to hold partially filled states.
Check the literature for reasonable settings, here is an example (actual values might not
be appropriate for your example).

    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF   100
      EPS_SCF 1.0e-6
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE   500.
      &END
      &MIXING
          METHOD DIRECT_P_MIXING
          ALPHA   0.4
      &END
      ADDED_MOS   20 20
    &END SCF

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: cp... at googlegroups.com
From: Charles Griego 
Sent by: cp... at googlegroups.com
Date: 08/11/2016 04:48AM
Subject: Re: [CP2K:8049] Calculating energy of bulk Fe using KPOINTS

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.






-- 

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.





More information about the CP2K-user mailing list