ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

count each force computation as one simulation step. this avoids accessing uninitialized data, too.

Browse Source
This commit is contained in:
Axel Kohlmeyer
2019-02-28 11:00:55 -05:00
parent 4b8621e7ef
commit 286112ffbc
3 changed files with 6 additions and 50 deletions
Download Patch File Download Diff File Expand all files Collapse all files

48
examples/USER/phonon/dynamical_matrix_command/Manual.md
View File

@ -1,48 +0,0 @@
# dynamical_matrix command
## Syntax
```
dynamical_matrix group-ID style args keyword value ...
```
* group-ID = ID of group of atoms to displace
* style = *regular* or *eskm*
```
*regular* args = gamma
gamma = finite difference displacement length
*eskm* args = gamma
gamma = finite difference displacement length
```
* zero or more keyword/value pairs may be appended
* keyword = *file* or *binary*
```
*file* value = output_file
output_file = name of file to dump the dynamical matrix into
*binary* values = *yes* or *no* or *gzip*
```
## Examples
```
dynamical_matrix 1 regular 0.000001
dynamical_matrix 1 eskm 0.000001
dynamical_matrix 3 regular 0.00004 file dynmat.dat
dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes
```
## Description
Calculate the dynamical matrix of the selected group.
## Restrictions
None
## Related commands
None
## Default
The option defaults are file = "dynmat.dyn", binary = no