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vibrational_modes [2010/03/09 14:00] vlada |
vibrational_modes [2010/03/09 14:45] vlada |
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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> | ||
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</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''. | ||