CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • allegro • start • generate_manual • stm_2018 • dft_u
exercises:2018_ethz_mmm:infrared_2018

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 15:01] – dpasseroneexercises:2018_ethz_mmm:infrared_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 77: Line 77:
 <note important>  - Check the result. **gnuplot** with the command **plot "file" u 1:2 w l** will help. Is it satisfactory with respect to the DFT static calculation and literature? Why? <note important>  - Check the result. **gnuplot** with the command **plot "file" u 1:2 w l** will help. Is it satisfactory with respect to the DFT static calculation and literature? Why?
   - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.   - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.
 +  - ** WEB SITE [[https://www.cfa.harvard.edu/hitran/vibrational.html|Vibrational modes]] **
 </note> </note>
exercises/2018_ethz_mmm/infrared_2018.1524236502.txt.gz · Last modified: (external edit)