additional ghost basis for STM calc

Matt W 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.

Cheers,

Matt

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 
> wavefunctions? 
>
> 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?
>
> Cheers,
>
> Matt
>
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