[DFTB-Plus-User] eigenvec.out

[Alessandro Landi]

Dear Bálint, 

thank you so much for your help. I fixed my error. 

As you supposed, I forgot using the last geometry obtained in my
previous optimisation step. 

Thanks a lot again. 

Best regards, 

Alessandro 

Il 2017-10-17 10:21 Bálint Aradi ha scritto:

> Dear Alessandro,
> 
>> I actually did some calculations using either "ReadInitialCharges =
>> Yes" or "ReadInitialCharges = No", but surprisingly I got the same
>> overlap matrix (whereas the Hamiltonian in "hamsqr.dat" was different
>> in the two cases).
> 
> Of course you are right, I was just typing faster than thinking, since
> the overlap would be indeed independent, whether you read charges or not.
> 
>> Driver = ConjugateGradient { MovedAtoms = 1:3 MaxForceComponent =
>> 1.000000000000000E-008  # Extremely small! MaxSteps = 100 
>> OutputPrefix = "geom.out" }
> 
> Are you moving the atoms? If yes, when is the geometry you use when
> writing out H and S the same as the last geometry in your optimisation?
> 
> I tried it now for an H2O-molecule, and Ci^T S Cj gives the expected
> result (delta_ij).
> 
> Best regards,
> 
> Bálint 
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-- 

> Alessandro Landi, Ph.D. Student

> Università degli Studi di Salerno 
> Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> Via Giovanni Paolo II, 132 - 84084 Fisciano (SA), Italy
> Phone number +39 089969390
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