[ase-users] Relax with constraints: fixed atoms and fixed dihedral

[Alessandro Pirrotta]

Dear ASE community,

I am trying to relax a molecular junction with pbc with 2 types of constraints:
1) contact atoms position fixed;
2) a dihedral within the molecule fixed.

The relaxation step crashes the calculation giving the attached error output.
I don’t know weather this belong to the GPAW mailing list.
I have attached also copy of the script lines responsible for this error: I have used the same script without dihedral constraint but with FixAtoms previously and it works just fine. so I believe FixInternals is the cause.

Can anybody help?
https://www.dropbox.com/s/z8ltau2205x4j1k/opt_jun.py?dl=0
https://www.dropbox.com/s/m7ottc0p8swgg91/err_4533048.err?dl=0

Cheers,
——
Alessandro Pirrotta
PhD student



Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>
http://nano.ku.dk/english/research/nanochemistry/solomon_group/
www.ki.ku.dk<http://www.ki.ku.dk/>

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