[DFTB-Plus-User] Error in opening file 'struct.gen' + transport calculations

[Benjamin Hourahine]

Are these calculations all in the same directory? If the file is read for the contact calculations, and the structure of the dftb_in.hsd is unchanged (it should use the same geometry), then this is very strange.

If you are still having this problem, please send me directly the dftb_in.hsd and struct.gen files.

Regards,

Ben



Dr. B. Hourahine

Senior Lecturer and Director of Student Support

Department of Physics, SUPA

University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 (0)1415483366, benjamin.hourahine at strath.ac.uk<mailto: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 toufik essakhri <tousak at hotmail.fr>
Sent: 13 May 2025 09:44
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Error in opening file 'struct.gen' + transport calculations

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Hi all,

I am running transport calculation for a molecular junction
The first step (electrodes calculation) is done without any error; however, the following error appears for the calculation of the device
Error in opening file 'struct.gen'

The struct.gen file was used for both contacts and device calculations.
Have you any idea about the source the error?

Thank you in advance
Toufik
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