Name CalculationMode
Section Calculation Modes
Type integer
Default gs
Decides what kind of calculation is to be performed.
Options:
- gs:
Calculation of the ground state.
- unocc:
Calculation of unoccupied/virtual KS states. Can also be used for a non-self-consistent
calculation of states at arbitrary k-points, if density.obf from gs
is provided in the restart/gs directory.
- td:
Time-dependent calculation (experimental for periodic systems).
- go:
Optimization of the geometry.
- opt_control:
Optimal control.
- em_resp:
Calculation of the electromagnetic response: electric
polarizabilities and hyperpolarizabilities and magnetic
susceptibilities (experimental for periodic systems).
- casida:
Excitations via Casida linear-response TDDFT; for finite systems only.
- vdw:
Calculate van der Waals coefficients.
- vib_modes:
Calculation of the vibrational modes.
- one_shot:
Obsolete. Use gs with MaximumIter = 0 instead.
- kdotp:
Calculation of effective masses by $\vec{k} \cdot \vec{p}$ perturbation theory (experimental).
- dummy:
This calculation mode does nothing. Useful for debugging, testing and benchmarking.
- invert_ks:
Invert the Kohn-Sham equations (experimental).
- test:
- recipe:
Prints out a tasty recipe.