[CP2K-user] [CP2K:19711] Re: How to use cp2k to calculate elastic modulus parameters

[cpash...@gmail.com]

Hi Peng,

If you want to do mechanical properties, the DFPT variant is not 
implemented in cp2k (last I checked), you will need to compute the stresses 
and fit the corresponding stresses and strains. One such way is to use the 
elasticity module available from materials project / 
pymatgen: https://pymatgen.org/pymatgen.analysis.elasticity.html . 
Specifically, you should use it to modify the structures (generate the 
deformations) and fit it. 

Keep in mind that you can't use the wavefunctions to restart at each step 
because the structure changes. 

Christopher

On Friday, January 5, 2024 at 3:07:13 AM UTC+1 xiao peng wrote:

Hi, everyone

I recently calculated some materials that require computing mechanical 
properties, such as bulk modulus,  Young's modulus, and shear modulus. 
But I checked the official website tutorial of cp2k and found that there 
seem to be no relevant examples.
I would appreciate if you could give me some examples.

Thank you for your time and consideration.
Regards, Peng

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