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

Akin Budi abudi at unimelb.edu.au
Mon Apr 26 15:33:42 CEST 2010


Hi all,


Just want to update you all on this issue. I have been in touch with Bálint to try to solve or reproduce this problem. However, neither he nor I can reproduce this problem at the moment. So for the time being, I've got nothing else to add.

Cheers,


Akin




On 14/04/2010, at 6:21 PM, Akin Budi wrote:

> 
> Hi all,
> 
> 
> 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
> 
> 
> I suspect this has something to do with rounding error in the
> charges.bin file. Is there a keyword that can override this? Or does
> anyone have any suggestion for me to try?
> 
> I am using DFTB+ RC1.1 (that passed the autotest suite) with the matsci
> parameter set.
> 
> Cheers,
> 
> 
> Akin
> 



-- 
Dr Akin Budi, Research Fellow
Room 615, David Caro Building, School of Physics
University of Melbourne
Parkville, VIC 3010, Australia
Phone: +61 3 8344 5114; Fax: +61 3 9347 4783
abudi at unimelb.edu.au



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