[DFTB-Plus-User] Error with C Atom for DFTB3 Calculations

[Bálint Aradi]

Dear Shay,

the problem is, that you use ShellResolvedScc, which would of course 
require a Hubbard derivatives for each valence shell of a given species, 
so two values for the s and p shell of carbon, respectively. Note, that 
the 3ob set should be used in general with ShellResolvedScc = No. In 
that case, your Hubbard derivatives block would be OK.

Best regards,

Bálint


On 01.03.22 12:22, CHAUDHURI, SHAY (PGR) via DFTB-Plus-User wrote:
> Hi,
> 
> I am trying to run some DFTB3/3ob calculations with DFTB+ but am getting 
> a very bizarre "Unexpected end of data" error for the carbon atom in the 
> HubbardDerivs{} part of the Hamiltonian{}. I've checked to make sure all 
> brackets are paired and this error only seems to arise for carbon rather 
> than hydrogen, nitrogen or oxygen. I have attached my input dftb_in.hsd 
> file, my input geometry.gen file and the output dftb.out file, have I 
> missed something very silly or is this a bug?
> 
> Many thanks,
> 
> Shay Chaudhuri
> 
> 
> /Ph.D. Student/
> 
> /Department of Chemistry/
> 
> /University of Warwick/
> 
> /Coventry, CV4 7AL, UK/
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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