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

[hut... at chem.uzh.ch]

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
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-----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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