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

i.a.ba... at gmail.com i.a.ba... at gmail.com
Mon Mar 4 12:09:47 UTC 2019

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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