[DFTB-Plus-User] eigenvec.bin

[Georgia Polycarpou]

Dear Bálint,

Thank you for your response!

I use DFTB+ MPI version 1.1. 

In the attachments you can find my input file, where a geometry optimization for the H2O molecule is requested. As i said in the previous email, the eigenvec.bin is not created, could you please help me? 

Regards,
Georgia Polycarpou.

----- Original Message -----
From: "Bálint Aradi" <aradi at uni-bremen.de>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Sent: Tuesday, February 6, 2018 5:38:24 PM
Subject: Re: [DFTB-Plus-User] eigenvec.bin

Dear Georgia,

> In the input file i request the production of the eigenvec.bin file
> by turning on the WriteEigenvectors option but after running DFTB+
> the eigenvec.bin is not created. Do you have any idea what went
> wrong?

It works for me. :-) Can you provide a self contained input
demonstrating the problem. Also, it would be useful to know which
version of DFTB+ you used.

  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/



_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de
https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.zip
Type: application/zip
Size: 87321 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180207/2d2f71d0/attachment-0001.zip>