[DFTB-Plus-User] band-convergence

[Gabriele Penazzi]

Dear Fateme,

it is correct to set MaxSCCIterations=1 during the band structure
calculation, for the reasons explained in the recipes. I don't know the
details of your system and I cannot help you specifically on that,
however I see some strange things in your input file for the k-point
sampling.

First, you run the scc charge and dos with a sampling along Kz only (and
why a shift of 1.0?) but then the bands are calculated not along Kz. Are
you sure this is what you want?

Second, you specify one k point only for the bandstructure, which would
give you a weird result anyway, you are calculating only two points and
not really a bandstructure. Try to give a second read to the
documentation for the k-point sampling in DFTB, maybe try some known
system to be sure that you can master the input file correctly.

Gabriele



On 08/17/2015 03:59 PM, Fateme Hooshmand wrote:
> Dear Gabriele
> Already I have tried it but the result of bandstructure is really strange and it is totally difference from QM result. But, in this case I set the MaxSCCIterations #1 because without that SCC did not converge!!!
> I try to do the same calculation with DFT ( without any mixing parameters and Hubbard parameters). 
> the ps file is attached . 
> Any Help will be appreciated. 
> 
> 
> 
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-- 
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Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
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