Queries about input and output files, running specific calculations, etc.
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magorzata_makowska-janusik1
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#1
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by magorzata_makowska-janusik1 » Wed Oct 16, 2024 12:57 pm
Dear Colleagues,
I would like to calculate the electronic properties of an atomic structure, but with a mixture of atoms. This means that in the same position there can be an atom A with a probability of 50% and an atom with a probability of 50%. How to create a POSCAR in this case.
It will be
A 0.000 0.000 0.000 bu with a space occupation of 50%
A 0.000 0.000 0.000 also with a space occupation of 50%
Is it possible to build such an atomic system? It is possible in other programs
Best regards
Małgorzata
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fabien_tran1
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#2
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by fabien_tran1 » Wed Oct 16, 2024 1:17 pm
Hi,
It seems that the only method that may be related to what you would like to do is VCA. Is it to simulate an alloy with two types of atoms randomly distributed that you would like to create this mixed atom? Do you know some details about how this is done in other programs?
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magorzata_makowska-janusik1
- Newbie
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#3
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by magorzata_makowska-janusik1 » Wed Oct 16, 2024 2:51 pm
Thank you very much for your answer.
This possibility exist in Material Studio and in consequence in Castep.
I will see haw it is done. I newer use VCA. I should lern it.
Best regards