[CP2K:8038] Calculating energy of bulk Fe using KPOINTS

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Aug 5 10:07:14 CEST 2016


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.





More information about the CP2K-user mailing list