I'd like to be able to use VASP to model a step function and other functions of a shape that I might define.
How can I modify the POTCAR or something else to allow VASP to do this?
Step function
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mff7d
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Step function
Last edited by mff7d on Thu Dec 21, 2006 8:39 pm, edited 1 time in total.
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admin
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Step function
POTCAR cannot be modified at all.
Last edited by admin on Wed Dec 27, 2006 1:58 pm, edited 1 time in total.
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tjf
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Step function
Presumably, though, you could build a non-PAW POTCAR for a "pseudopotential" that gives your square well (I assume that's what you want)? Is not the POTCAR format (and the corresponding stuff from Vanderbilt's USPP codes/papers) sufficiently well documented to do that?
On the other hand, it would probably be easier to write your own simple DFT code for your specific application.
On the other hand, it would probably be easier to write your own simple DFT code for your specific application.
Last edited by tjf on Thu Dec 28, 2006 12:58 am, edited 1 time in total.