Error reading end of file when visualizing Raman vibrational modes

[job314]

Having problems here:

Animation of vibrational modes and Simulated IR/Raman spectra with CRYSTAL

This is the output.out output file

[job314]

I was looking to get vibrational modes visualized, that is...

[job314]

Since no response, I checked the standard output from tutorials. It fails the same way, animation of vibrations does not work on crysplot website

[job314]

Output file form tutorialsslab_b3_f_frag.out

[aerba]

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.

[aerba]

job314 only for FRAGMENT calculations. See my reply below/above.

[job314]

thank you

[job314]

any chance you can fix that in Crysplot? Moldraw is mostly compatible with older operating systems only

[aerba]

Hi,

We have found a workaround that allows you to visualize animations of normal modes from CRYSPLOT also from a FRAGMENT calculation.

1. Go to CRYSPLOT and from the "Make a Plot" menu select "Geometry Structure" (bottom-right)

2. Select and upload your output file (.out)

3. By right-clicking with your mouse select "Vibration" and set it to "On":

4. 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

[job314]

you're the best, thank you for going extra mile