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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Aug 5 08:07:14 UTC 2016


just guessing: have you included additional states and an
appropriate smearing of the occupation?


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

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