vibrational_modes
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
|
vibrational_modes [2010/03/09 14:00] vlada |
vibrational_modes [2010/03/09 14:51] vlada |
||
|---|---|---|---|
| Line 5: | Line 5: | ||
| Dynamical matrix calculation set the keywords ''idynmat'' in section ''&OPTION&'' in input file fireball in | Dynamical matrix calculation set the keywords ''idynmat'' in section ''&OPTION&'' in input file fireball in | ||
| - | === fireball.in === | + | === fireball.in: === |
| <code> | <code> | ||
| Line 20: | Line 20: | ||
| </code> | </code> | ||
| + | Parametters of dynamical matrix calculation are set in file ''dyn.optional''. | ||
| + | === dyn.optional: === | ||
| + | <code> | ||
| + | 0.03 !elementary displacement | ||
| + | 1 1 1 !dimension vector | ||
| + | dyn.dat !output file | ||
| + | .true. !flag on when only some of atoms are moved, otherwise move all atoms | ||
| + | 2 !number of free atoms | ||
| + | 3 !list of free atoms | ||
| + | 4 | ||
| + | </code> | ||
| + | |||
| + | The vibrational modes are writen into file ''out''. | ||
| + | |||
| + | {{:benzen:benzen_modes.png|vibrational modes}} | ||
vibrational_modes.txt ยท Last modified: 2014/09/12 15:41 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
