[DFTB-Plus-User] Possible rounding error in charges.bin

[Bálint Aradi]

Dear Akin,

> I am attempting to produce a band structure for a mixed Si/P system. I
> have performed the charge density calculation to obtain a converged
> charges.bin file, utilising a SCC tolerance of 1E-6. According to the
> resulting detailed.out file:
> 
> Nr. of electrons (up):   1922.00000000
> 
> 
> When I ran my band structure calculation, I ran into the following error:
> 
> 
> Starting initialization...
> --------------------------------------------------------------------------------
> ERROR!
> -> External file of charges has a total charge:  0.19220000E+04, instead
> of   0.19220000E+04
> 
> 

 Could you please send me the full input, so that I can reproduce the
error?

  Thanks in advance.

  Best regards

  Bálint

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


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 252 bytes
Desc: OpenPGP digital signature
Url : http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20100414/5431a8ca/attachment.pgp