User Guide
Examples
Potential Databases
More
User Guide
Examples
Potential Databases
More
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:
#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:
#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