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vibrational_modes [2010/03/09 15:04] vlada |
vibrational_modes [2013/06/21 13:01] vlada |
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Parametters of dynamical matrix calculation are set in file ''dyn.optional'' placed in work directory. | Parametters of dynamical matrix calculation are set in file ''dyn.optional'' placed in work directory. | ||
- | === dyn.optional: === | + | Calculation of all vibrational modes |
+ | === dyn.optional: === | ||
+ | |||
+ | <code> | ||
+ | 0.03 !elementary displacement | ||
+ | 1 1 1 !dimension vector | ||
+ | dyn.dat !output file | ||
+ | .false. !flag on when only some of atoms are moved, otherwise move all atoms | ||
+ | |||
+ | </code> | ||
+ | Calculation of vibrational modes only for selected atoms | ||
+ | === dyn.optional: === | ||
<code> | <code> | ||
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4 | 4 | ||
</code> | </code> | ||
+ | |||
The vibrational modes are writen into file ''out''. | The vibrational modes are writen into file ''out''. | ||
{{:benzen:benzen_modes.png|vibrational modes}} | {{:benzen:benzen_modes.png|vibrational modes}} |