Hi there,
We are investigating the possibilities of doing the calculation of an oxide with limited oxygen deficiency. It has very limited vacancies, which are far less than taking 1 oxygen atom out from 1 unit cell. One choice for us is to construct a supercell and take 1 oxygen atom out. However, the supercell will have ~500 atoms, which is too expensive for our calculations.
Is there any suggestions about how to handle this small solubility calculations? Thanks a lot.
calculation for solution phase
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mzzhou
calculation for solution phase
Last edited by mzzhou on Sun Nov 02, 2008 5:33 am, edited 1 time in total.
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support_vasp
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Re: calculation for solution phase
Hi,
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