Grid number question
Clicked A Few Times
2:24:31 AM PST - Fri, Nov 30th 2012
My plt file shows that:

     3      3

    18     17     19
-0.35920E+01 0.49080E+01-0.30000E+01 0.50000E+01-0.37400E+01 0.52600E+01

That means there are 19 grid points in x direction, 17 grid points in y direction and 18 grid points in z direction. And the number of total grid points may be 19*17*18=5814.

But the grid file shows that:
      1208        0.0000000000

      -2.3432602255       -2.8345889818       -5.8430327549        0.0164028207

Why only 1208 grid points in grid file, not 5814 grid points?

Forum Vet
10:33:03 AM PST - Fri, Nov 30th 2012
Dear Lmyiop,

You now have been posting multiple questions about the ESP module, asking the same question multiple times, and each time starting a new thread. Please do not start a new thread about the same topic, but rather add to the thread you started initially.

The grid file and the points printed in the output are those that are within a certain distance from the atoms (as defined by the input).

The plt file does NOT contain the same information as the grid file. In the plt file the electrostatic potential is interpolated (recalculated) on a different cubic grid.

Bert


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