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cell_scale

Global cell scaling


With the cell_scale parameter the unit cells of all reference configurations can be scaled. This includes box vectors as well as atomic coordinates. Other properties like energy and stress remain unchanged.

The default value is 1.0, which means no scaling.

Example:

config.unscaled
 #N 4 1
 #C Al
 ## force file generated from file OUTCAR
 #X    4.00000000    0.00000000    0.00000000
 #Y    0.00000000    4.00000000    0.00000000
 #Z    0.00000000    0.00000000    4.00000000
 #W 50
 #E -3.6884100000
 #F
 0           0           0           0           0           0           0
 0           0           2           2           0           0           0
 0           2           0           2           0           0           0
 0           2           2           0           0           0           0

Using a ''cell_scale'' of 1.5 will result in the following configuration:

config.scaled
 #N 4 1
 #C Al
 ## force file generated from file OUTCAR
 #X    6.00000000    0.00000000    0.00000000
 #Y    0.00000000    6.00000000    0.00000000
 #Z    0.00000000    0.00000000    6.00000000
 #W 50
 #E -3.6884100000
 #F
 0           0           0           0           0           0           0
 0           0           3           3           0           0           0
 0           3           0           3           0           0           0
 0           3           3           0           0           0           0
cell_scale.txt ยท Last modified: 2014/01/23 11:02 by daniel