User Tools

Site Tools


exercises:2014_ethz_mmm:infra_red

Differences

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

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
exercises:2014_ethz_mmm:infra_red [2014/05/09 04:30]
dpasserone
exercises:2014_ethz_mmm:infra_red [2014/10/15 14:23] (current)
oschuett
Line 4: Line 4:
  
 <note tip> <note tip>
-You should run these calculations on nodes with ''​bsub -n 4''​.  +You should run these calculations on 16 nodes with ''​bsub -n 16''​, particularly the vibrational spectrum.  
-Copy, as usual, the files from the directory ​**/​cluster/​home03/​matl/​danielep/​LECTURE10/​EXERCISE_10.1** (and later here on the media manager).+Download, as usual, the **commented** files from the wiki {{exercise_10.1.tar.gz|}}.
 </​note>​ </​note>​
  
Line 23: Line 23:
 </​code>​ </​code>​
  
 +<note warning>​The ** .mol ** file for c6h6 is already there, since the job is quite long. However, if you plan to run it (maybe after the methanol case) remember to add the option to ask for more wallclock time ** -W HH:MM ** to bsub.
 +</​note>​
 +
 +<note warning>
 +NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!!
 +</​note>​
 For the intensities,​ the derivative of the dipole along the normal modes is necessary (see lecture). So the moments are computed in the standard non periodic fashion: For the intensities,​ the derivative of the dipole along the normal modes is necessary (see lecture). So the moments are computed in the standard non periodic fashion:
 <​code>​ <​code>​
Line 48: Line 54:
 ===== Additional Files ===== ===== Additional Files =====
 Download the following file into your project directory: Download the following file into your project directory:
-  * {{:exercise:dftb_params.tgz|}}+  * {{dftb_params.tgz|}}
  
 You can unpack it with the following command: You can unpack it with the following command:
Line 64: Line 70:
  
 <note important> ​ - Check the result. Is it satisfactory with respect to the DFT static calculation and literature? Why? <note important> ​ - Check the result. 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.</​note>​+  - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain. 
 +</​note>​
exercises/2014_ethz_mmm/infra_red.1399609849.txt.gz · Last modified: 2014/05/09 04:30 by dpasserone