I would like to visualize the electrostatic potential above a
crystalline surface. I have carried out a single-point calculation at
the plane-wave/DFT level of theory with the program CASTEP, asking to
save the formatted electrostatic potential in a separate file (with the
option "write_formatted_potential true").
In order to map the electrostatic potential on the solvent accessible
surface -with periodic boundary conditions applied- I use the following
commands:
$ load "molybdenite_001_01.castep" {3 3 1}; restrict cell=665; unitcell
{1 1 1/2}
$ isosurface 1 resolution 10 sasurface 1.4 map "molybdenite_001_01.pot_fmt"
However, the resulting top and bottom surfaces are not symmetrical as I
would expect. Furthermore, the electrostatic potential does not seem to
have been computed with the correct PBC. Is there something I miss in
the syntax?
Thank you very much for the help!
Otello
PS files to reproduce my test are here:
http://dl.dropbox.com/u/4235054/surf_example.zip
--
Otello M. Roscioni
Dipartimento di Chimica Industriale "Toso Montanari"
Università di Bologna
Viale Risorgimento 4
40136 Bologna, Italy
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