[Pw_forum] ESP .cube file for REPEAT (point charges fitting)

Ongari Daniele daniele.ongari at epfl.ch
Tue Mar 15 13:02:04 CET 2016


Dear all,
I would like to extract the ElectroStatic Potential (ESP) from my scf calculations in order to estimate atomic point charges by grid fitting.
I need these for molecular simulations.
The program REPEAT (http://pubs.acs.org/doi/abs/10.1021/ct9003405) can do that and instructions are reported for the DFT packages CPMD, SIESTA, Dmol3, VASP, CASTEP and Gaussian.

As input I need a .cube file with electrostatic potential:
- in atomic units,
- that should not include the XC potential 
- considering all the electron and not only the valence ones
- (the equivalent in Gaussian of Pop=MK).

I can't find this option in PP: i tryed different options but none is similar of what I'm looking for. 
I would like to know how to make it, or alternative programs that can extract ESP easily from PW scf calculations.

Thanks for the help.

Daniele Ongari 



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