Recent Posts

Pages: [1] 2 3 ... 10
1
Hi Julian,

Thank you for your reply. We would like to observe local relaxation events in glasses, which should become a much easier tasks if local atomic energies are known.
I think this alone is a very general idea, but I could also imagine many other use cases.

Best regards,
Nils
2
Any tutorial which mentions NC files is just old. We use HDF5 files now for all data. So your previous step should have written an HDF5 file with the optimized structure, and you just read that same file in the next step.
3
Dear Asif,

We will check and get back to you.
4
Hi Nils,

You are correct that ML-FFs are commonly based on the assumption that the total energy is a sum of the energies of each atomic environment.
Unfortunately, we currently do not support atomic energy as an analysis quantity that can be extracted from the calculation.
In order to make a better decision if we should support this analysis in the future, could you maybe give us more input into the application for which you would like to use it?

Best regards,
Julian
5
Thanks for your reply.
6
Dear Dr. Blom,
Thanks for your reply.
I am working the tutorial of boron difussion on silicon surface, and the script for AKMC shows that it need to read a file *.nc with the optimized structure. I tried with a file *.py without success.
8
General Questions and Answers / Re: LDA+U in noncollinear spin
« Last post by Anders Blom on April 12, 2024, 23:46 »
Should be possible for Normconserving LCAO, yes.
9
It requires 2 steps.

1) Define constraints via tags. Supported tags are "constrain" and "constrain_x" (y, z) in order to constrain each atom fully or only in x/y/z
2) Use a few lines of code

Code: python
from AddOns.VASPPlugins.Scripter.VASPConstraintsWidget import extractConstraintsFromTags
from AddOns.VASPPlugins.IO import writePOSCAR
vasp_constraints = extractConstraintsFromTags(configuration)
writePOSCAR(configuration, "POSCAR", vasp_constraints)

Example config attached, with the resulting POSCAR.

Note that you can also do this directly from the Builder, using Export and choosing the VASP format.
10
Why do you need to do that? In general I would say it's not possible, these are not standard file formats you can just convert between.
Pages: [1] 2 3 ... 10