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vibrational_modes [2010/03/09 14:08] vlada |
vibrational_modes [2010/03/09 14:50] vlada |
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&END | &END | ||
</code> | </code> | ||
+ | |||
+ | Parametters of dynamical matrix calculation are set in file ''dyn.optional''. | ||
=== dyn.optional: === | === dyn.optional: === | ||
<code> | <code> | ||
- | 0.03 | + | 0.03 !elementary displacement |
- | 1 1 1 | + | 1 1 1 !dimension vector |
- | dyn.dat | + | dyn.dat !output file |
- | .false. | + | .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> | </code> | ||
+ | The vibrational modes are writen into file ''out''. | ||
- | |||
- | <code> | ||
- | </code> | ||