[CP2K-user] [CP2K:15464] some issues with ab initio MD with xTB

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

Hi

without additional information you will not get any helpful replies.

regards

Juerg Hutter
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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: "am... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 05/26/2021 09:38AM
Subject: [CP2K:15464] some issues with ab initio MD with xTB


Hi everyone,
I am trying to do some ab initio MD simulation with xTB to evaluate the interatomic interactions.
For a cubic cell with periodic boundary condition, for the same number of particles, as I reduce the number density (for the same number of particles only increasing the box size), the simulation time exponentially increases. Does any one have any idea?
Best regards,
Amin
  
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