Modify a system#
For fixed ion positions, one finds the electronic ground state by varying the density to minimize the total energy.
Minimize total energy with LBFGS algorithm. |
|
Minimize total energy with two-point steepest descent algorithm. |
Other common modifications include moving the ions or changing the simulation box.
Move the ions to new coordinates, keeping the box fixed. |
|
Set the simulation box size and shape by changing the box vectors. |
Some uncommon modifications are useful for testing purposes.