wf_diag -subspace diagonalization control variable
DESCRIPTION
The wf_diag variable defines an orthogonal transformation applied to the subspace spanned by the Kohn-Sham orbitals at the end of each iteration.
Eigenvectors of the Kohn-Sham hamiltonian
If wf_diag is set to T, the Kohn-Sham hamiltonian
is diagonalized in the subspace spanned by the current wavefunctions at
the end of each iteration. If wf_diag is set to EIGVAL, eigenvalues
are printed but wavefunctions are left unchanged.
If wf_diag is set to F (the default), no diagonalization
is performed.
Maximally localized Wannier functions
If wf_diag is set to MLWF, wavefunctions are transformed
so as to produce maximally localized Wannier functions. In that case, the
positions of the Wannier centers and the associated spreads are printed
on output.
If wf_diag is set to MLWF_C, the position of Wannier
centers and spreads are computed and printed, but the corresponding orthogonal
transformation is not applied to the wavefunctions.
Generalized minimum spread functions
If wf_diag is set to GMS_E, wavefunctions are transformed
so as to produce generalized minimum spread wavefunctions that jointly
minimize the spread of the position and of the hamiltonian operator, with
respective weights (1-gms_mix) and gms_mix.
If wf_diag is set to GMS_P, wavefunctions are transformed
so as to produce generalized minimum spread wavefunctions that jointly
minimize the spread of the position and of the laplacian operator, with
respective weights (1-gms_mix) and gms_mix.
A subspace diagonalization is necessary before using the plot
command to plot individual eigenstates. This can be done by setting wf_diag
to T and
doing one iteration ("run 1").
DEFAULT VALUE
F
ALLOWED VALUES
T, F, EIGVAL, MLWF, MLWF_C, GMS_E, GMS_P
RELATED INFORMATION