Proper sign of electrostatic potential in v_hatree.cube file

malay rana malay... at gmail.com
Thu Sep 23 16:13:03 CEST 2010


Dear All:

             While calculating electrostatic potential in cp2k using '
V_HARTREE_CUBE<http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html>'
key word, is the potential written in the corresponding .cube file as
 it is calculated or it is the negative of the calculated potential? I am
confused with the exact sign of the potential for post processing of
corresponding .cube file.
Looking forward to your clarification in this respect.
Thanks in advance,
Regards,
Malay Kumar Rana
University of Sassari
Italy- 07100
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20100923/3405d6d7/attachment.html>


More information about the CP2K-user mailing list