GOType
GOType
Section Calculation Modes::Geometry Optimization
Type flag
Default ions
This variable defines which parameters are allowed to change during the optimization.
Multiple options can be chosen e.g. “ion_positions + cell_shape”.
Only one type of lattice vectors relaxation is possible.
Options:
- ion_positions:
Relax position of ions based on the forces acting on the ions.
- cell_shape:
Relax cell shape. This changes lattice vector lengths and directions
based on the stress acting on the lattice vectors.
See for instance Wentzcovitch, PRB 44, 2358 (1991).
- cell_volume:
Relax cell volume. Only allow for rescaling the lengths of lattice vectors.
This is a simplication of the option cell_shape, where only a diagonal strain is allowed.