Hi,
I'm interested in doing some simulations within VASP using net-charged ions, rather than neutral atoms. But the simulation won't only contain ions; there will be some neutral atoms and some ions within the unit cell. Examples of ions I'm interested in include Li, Na, Ca and Cl.
Is there an easy way to include the ions, such as with "ionic" POTCAR files (if so, where can I find these POTCAR files?)? Or is there some other way?
I'm using the ions to essentially create an electric field, but am interested to know whether there is a way to create the field in VASP simply with charge (electrons and holes) rather than with ions. Can this be done?
Thanks in advance!
gwr
Ions in VASP?
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gwr
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Ions in VASP?
Last edited by gwr on Wed Aug 11, 2010 11:30 pm, edited 1 time in total.
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support_vasp
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Re: Ions in VASP?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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