49 lines
948 B
Markdown
Executable File
49 lines
948 B
Markdown
Executable File
# dynamical_matrix command
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## Syntax
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```
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dynamical_matrix group-ID style args keyword value ...
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```
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* group-ID = ID of group of atoms to displace
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* style = *regular* or *eskm*
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```
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*regular* args = gamma
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gamma = finite difference displacement length
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*eskm* args = gamma
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gamma = finite difference displacement length
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```
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* zero or more keyword/value pairs may be appended
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* keyword = *file* or *binary*
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```
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*file* value = output_file
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output_file = name of file to dump the dynamical matrix into
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*binary* values = *yes* or *no* or *gzip*
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```
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## Examples
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```
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dynamical_matrix 1 regular 0.000001
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dynamical_matrix 1 eskm 0.000001
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dynamical_matrix 3 regular 0.00004 file dynmat.dat
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dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes
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```
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## Description
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Calculate the dynamical matrix of the selected group.
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## Restrictions
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None
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## Related commands
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None
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## Default
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The option defaults are file = "dynmat.dyn", binary = no
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