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

Akin Budi abudi at unimelb.edu.au
Wed Apr 14 10:21:22 CEST 2010


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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