[CP2K-user] [CP2K:11364] AIMD for Ti,Zr,Hf,Nb,V,Ta,W,Mo HEAs

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 6 09:32:53 UTC 2019


1) do a lot of testing
2) use semi-core pseudopotentials

best regards

Juerg Hutter
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: i.a.ba... at gmail.com
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Date: 03/04/2019 01:09PM
Subject: [CP2K:11364] AIMD for Ti,Zr,Hf,Nb,V,Ta,W,Mo HEAs

Hi all! I am quite new user of CP2K and DFT in general (have some 2-3 months expierence in Siesta). My aim is to study refractory high-entropy alloys (made of those elements which are in the title of the topic) in a liquid state. CP2K has been installed on a computational cluster, and I've tested it for water and it worked well. However, I often see, that DFT simulation for d-elements should be performed with care. Are there some special recomendations for AIMD for d-elements via CP2K? Thx!  
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