[CP2K-user] [CP2K:19722] Re: How to use cp2k to calculate elastic modulus parameters

[xiao peng]

Hi Christopher,

Thank you for your recommendations. As you pointed out, pymatgen can be 
employed to adjust my structures, and I am now planning to carry out 
geometry optimizations in batches. However, I find myself unsure about the 
location of stresses in the output files. Are there specific keywords that 
need to be configured in my input file to capture this information? 
Furthermore, can pymatgen assist in the process of fitting stresses and 
strains appropriately? I would greatly appreciate it if you could provide 
insights into how this functionality operates.

Thank you once again for your assistance.

Best regards,

在2024年1月8日星期一 UTC+8 23:51:00<cpash... at gmail.com> 写道：

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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