Error reading end of file when visualizing Raman vibrational modes
-
Having problems here:
Animation of vibrational modes and Simulated IR/Raman spectra with CRYSTAL
This is the output.out output file
-
Output file form tutorialsslab_b3_f_frag.out -
Hi,
We've been running some tests. This is what we found: Vibration Mode Animations on CRYSPLOT are run through JSmol, which does not seem to correctly read a CRYSTAL output file if the option FRAGMENT is used. Without FRAGMENT everything works fine.
We could read your FRAGMENT output file and correctly visualize animations of the modes by using the MOLDRAW package instead.
-
Since no response, I checked the standard output from tutorials. It fails the same way, animation of vibrations does not work on crysplot website
-
Hi,
We have found a workaround that allows you to visualize animations of normal modes from CRYSPLOT also from a FRAGMENT calculation.
- Go to CRYSPLOT and from the "Make a Plot" menu select "Geometry Structure" (bottom-right)
-
Select and upload your output file (.out)
-
By right-clicking with your mouse select "Vibration" and set it to "On":
- At this point, by right-clicking with your mouse select "Model x/23" and select desired Mode from list to animate it:
Hope this helps
Alessandro Erba
Professor of Physical Chemistry
Department of Chemistry, University of Torino
[email protected]
Hello! It looks like you're interested in this conversation, but you don't have an account yet.
Getting fed up of having to scroll through the same posts each visit? When you register for an account, you'll always come back to exactly where you were before, and choose to be notified of new replies (either via email, or push notification). You'll also be able to save bookmarks and upvote posts to show your appreciation to other community members.
With your input, this post could be even better 💗
Register Login