Hello,
I try to map the electrostaic potential on a isosurface density. I wrote a program in opendx to do so. The problem is that the sign of the electrostatic potential is completely opposite to what is exepted. It is positive where it should be negative and vise versa.
I feel like I should multiply all values in the LOCPOT file by -1.
Any idea or experience ?
Thank you in advance,
Pierre.
electrostatic potential, LOCPOT values ?
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pmignon
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electrostatic potential, LOCPOT values ?
Last edited by pmignon on Tue Sep 26, 2006 2:42 pm, edited 1 time in total.
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cdt9f
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electrostatic potential, LOCPOT values ?
it may be that you are getting the opposite of what you expect because the potential it gives is the potential of the electron, (which is the particle VASP calculates for), and not for a positive test charge (which is the traditional meaning of e-static potential)...
Last edited by cdt9f on Tue Sep 26, 2006 6:06 pm, edited 1 time in total.
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rgc
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electrostatic potential, LOCPOT values ?
can anyone please confirm this? (that the potential in LOCPOT has to multiplied by -1...) Many thanks!
Last edited by rgc on Thu Oct 30, 2008 3:07 pm, edited 1 time in total.