[DFTB-Plus-User] eigvev.out & oversqr.dat

[Benjamin Hourahine]

Hello Fenglin,

other things to check for are:
1) the summation order of the matrix you are using, as different programming languages store matrices in either column or row major order (Column-major vs row-major arrays: Does it matter?<https://craftofcoding.wordpress.com/2017/02/03/column-major-vs-row-major-arrays-does-it-matter/>).
2) the overlap matrix is internally stored as only one triangle and can be exported from DFTB+  in either dense or sparse formats.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of dengfenglin <dengfenglin at nimte.ac.cn>
Sent: 13 May 2021 09:37
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] eigvev.out & oversqr.dat

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Dear Dr. Bálint Aradi

Thank you for your immediate response!
Actually I do use the complex conjugate of eigenvector. In my previous
mail, I wrote

> C=
>
>
>    0.585064 - 0.000778im
>   -0.006024 + 0.041804im
>   -0.006024 + 0.041804im
>   -0.006024 + 0.041804im
>   -0.111193 - 0.574401im
>    0.039879 - 0.013912im
>    0.039879 - 0.013912im
>    0.039879 - 0.013912im

> C^T=
>
> 0.585064+0.000778im  -0.006024-0.041804im  …  0.039879+0.013912im

I think maybe some important options were not set correctly during
calculation.

Best regards!
Fenglin

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