[CPMD-list] external potential

[Axel Kohlmeyer]

On Thu, 14 Sep 2006, GU ZHIHUI wrote:

GU> Hello, CPMD Users,

hi!

GU> Could anyone please tell me how to specify the external potential? My system
GU> is the cathode nanocatalyst.  The manual says Read an External Potential(EP)
GU> from file as Keyword of External Potential is used, which file is the EP
GU> from? How to define the magnitude of EP?

you have to create your external potential in an unformatted fortran
file name 'extpot.unfo.grid' on the same grid as your jobs is running 
on. please see the file exterp.F for details and:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect4
for an example.

and from the mailing list archive there are:
http://www.cpmd.org/pipermail/cpmd-list/2003-July/002763.html
http://www.cpmd.org/pipermail/cpmd-list/2003-July/002761.html

cheers,
  axel.

GU>  
GU> Many thanks!
GU>  
GU> Zhihui Gu
GU> 
GU> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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