[ase-users] Vibrational analysis and symmetry constrain

[Offermans Willem]

Dear ASE friends,

Now I know how to specify the atoms, which have impact on the vibrational analysis, I need to deal with symmetry of the system.

My systems have S2-symmetry, i.e. there is an inversion center. How can I enforce this symmetry during the analysis? Meaning that upon displacement of an atom, the symmetry related atom will be displaced as well.



Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route>
If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations>
VITO Disclaimer: http://www.vito.be/e-maildisclaimer
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181108/1d7738f1/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vito.jpg
Type: image/jpeg
Size: 15232 bytes
Desc: vito.jpg
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181108/1d7738f1/attachment-0001.jpg>