[CPMD-list] help, draw ELECTROSTATIC POTENTIAL

=?gb2312?B?U2hhbmd5aSBNYQ==?= shyma at imr.ac.cn
Sun Dec 11 05:55:52 CET 2005


Dear CPMD users:
   Does anyone has the experiences draw the 2D plane contour from the file elpot produced by the keyword ELECTROSTATIC POTENTIAL? I know the file can be display by converting it to the form of elpot.cube and using the VMD software, but I find it's not clearly to see the potential. So I think it's better to draw it in the form of 2D plane contour perpendicular x, y, or z direction and I don't know how to get the datas I needed to finish it. Do I can export the data from the elpot.cube file or from the VMD Volumetric data in other methods? Does anyone has good ideas on the question?
   Another question is that what's the meaning of "isovalue" when I visualize the Volumetric data in the form of isosurface? I find it shows different shapes in the different isovalue? So how can I get the appropriate isovalue?
   Thanks in advance!
   Best wishes!
   shyma
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