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Embedding Calculations
Posted: Wed Jan 25, 2023 1:14 pm
by elena_kolodzeiski
Dear all,
i would like to conduct QM/QM embedding according to the embedding schemes of the Carter group. In 2018 they stated that the new Vasp6 version shall include hookups to run these calculations (see
https://github.com/EACcodes/VASPEmbedding). Are they already included and is there a manual explaining how to use them?
Best regards
Elena
Re: Embedding Calculations
Posted: Thu Jan 26, 2023 7:00 am
by elena_kolodzeiski
I found that the new Vasp version has some modules called embed.F, which expect to define flags like "LEMBED" in the INCAR. Unfortunately I cannot find any explanation how to use it. Do you have any experiences and advices for me how I can conduct the embedding calculations using VASP?
Re: Embedding Calculations
Posted: Thu Jan 26, 2023 8:33 am
by martin.schlipf
The Carter group develops the embedding module. We can only offer limited support on its installation and usage; you can ask in their GitHub issue list for more details. At first glance, it appears you need to replace the extpot_glb.F with the extpot.F.
Re: Embedding Calculations
Posted: Sat Feb 04, 2023 5:33 pm
by elena_kolodzeiski
Hey again,
according to the Github instructions I have to replace the export.F file, but it seems that the file is not compartible with the new (> 5.*) VASP version. The group stated that it has been tested extensively with VASP 5.3.3. Is there a possibility to download this version?
Re: Embedding Calculations
Posted: Tue Feb 07, 2023 3:01 pm
by martin.schlipf
I looked into this a bit more because it should work with VASP.6. Turns out that there were just a few function names that were different. I suggested
these changes to the original authors. For now the instructions to use it are
Code: Select all
cd vasp_directory
wget -O src/extpot_glb.F https://raw.githubusercontent.com/martin-schlipf/VASPEmbedding/master/extpot.F
rm src/extpot.F
sed -i -n '/extpot.o/!p' src/.objects
make veryclean
make DEPS=1 all
This will be a bit simpler once the changes have been merged into VASP and their repo. Then it should really be just copying the extpot.F to the VASP source directory.
Please give some feedback whether these changes worked for you or not.