[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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