[CP2K-user] [CP2K:16465] virial from Cp2K

[hutter at chem.uzh.ch]

Hi

CP2K stress tensor calculations return the derivative of the
total energy wrt the cell parameters.
For NPT simulations the kinetic energy part is added to account
for finite temperature effects.

The virial can only be calculated from the nuclear gradients
under certain conditions, e.g. pair atomic forces (so not in DFT)
and minimum image conditions.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "rafal gorniak" 
Sent by: cp2k at googlegroups.com
Date: 01/14/2022 03:06PM
Subject: [CP2K:16461] virial from Cp2K

Dear All,

I'm trying to calculate virial for some crystal structure using cp2k. In cp2k I can calculate stress tensor is that feature is exactly virial or contain kinetic energy part (de facto it's a pressure)?

I know from cp2k I can have a forces and atom positions thus I also should be able to calculate virial. am I right? 

With kind regards
Rafal  
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