[DFTB-Plus-User] waveplot cubemanip error

[Bálint Aradi]

On 01/09/2014 10:23 AM, 孙萍萍 wrote:
> Dear all,
> As cubemanip can only handle cases with the same grid vectors, similar system (similar size and structure) .
> Is there any solution for the systems that have different grids by using cubemanip to make the grids become the same?
> In my cases, I have 3 systems, they are system A, B, C.
>  In A, it contains a molecular. In B, it contains a cluster. In C, it contains the molecular of A and the cluster of B.
> Now what I want to get is the charge density difference of the 3 systems.
> In the form of a formula is : charge density difference = C - A - B.
> Is there any tool to get the charge density difference that I wanted?

If you lay the same grid on all 3 systems (big enough for all of them),
you should be able to do it. Alternatively, you can write a small
program which shifts and interpolates grids accordingly and does the
substraction itsefl.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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