I am doing some electronic structure calcualtions on the Carbon surfaces. I am interested in 1-D electrostatic potentials (XC/KS/H) for the interfaces along specific axis but I just could find a 3-D KS potential in the out put. Any idea is higly appreciated.
Regards,
Dan.
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Re: electrostatic Potential( No.1 )
Date: 2012/03/23 08:27
Name: T. Ozaki
Hi,
The Hartree potential arising from the difference charge density is output to *.vhart.cube in the cube format. So, extracting the 1D data from the 3D data can be done by making a small code.
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electrostatic Potential
Re: electrostatic Potential