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Step function
Posted: Thu Dec 21, 2006 8:39 pm
by mff7d
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
Posted: Wed Dec 27, 2006 1:58 pm
by admin
POTCAR cannot be modified at all.
Step function
Posted: Thu Dec 28, 2006 12:58 am
by tjf
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.