[DFTB-Plus-User] WriteHS

[Georgia Polycarpou]

Dear Bálint,

I'm using the MPI version that you have suggested. 
I switched on the WriteHS option, because i need the overlap matrix but i obtained the following error: "Writing of HS not working with MPI yet".
What would you recommend that I do in order to obtain overlap matrix?

Thanks in advance,
Georgia Polycarpou.
University of Cyprus


----- Original Message -----
From: "Bálint Aradi" <aradi at uni-bremen.de>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Sent: Wednesday, February 7, 2018 12:19:42 PM
Subject: Re: [DFTB-Plus-User] eigenvec.bin

Dear Georgia,

> I use DFTB+ MPI version 1.1.

That version of DFTB+ did not write the eigenvectors.

Note, the DFTB+ MPI 1.1 version is deprecated and should not be used.
All the MPI functionality (with several improvements, including the
writing of eigenvec.bin) are now incorporated into the developer version
of DFTB+ and can be downloaded directly from github:

https://github.com/dftbplus/dftbplus

In about two week, we will also have an official release containing all
those features.

  Best regards,

  Bálint

-- 
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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