additional ghost basis for STM calc
MattWa... at gmail.com
Tue Apr 2 17:54:23 CEST 2013
Please excuse the poor mailing list etiquette, but to answer myself - it is
possible to hack what I wanted.
On Tuesday, 2 April 2013 15:02:58 UTC+1, Matt W wrote:
> Hi all,
> I have a system that I've run and have good wavefunctions for. I need to
> try and calculate STM images for this system. I want to add additional
> ghost basis functions into the vacuum space to improve the description of
> the wavefunctions here.
> So the question: is there a hack to let me do this but keep the converged
> At the moment it reverts to atomic guess if the number of atoms changes.
> What I'd want is to read in the mo_coeffs from the file and zero the coeffs
> of the ghost atoms and reortho...is this doable?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user