Output of eigenvalues and wavefunctions

This section focuses on the output of eigenvalues and wavefunctions produced during the (last) iteration of the self-consistent cycle, and associated to the appropriate k-point sampling.

For band-structure calculations (which typically use a different set of k-points) and specific requests for wavefunctions, see Secs. 6.12 and 6.13, respectively.

The complete set of wavefunctions obtained during the last iteration of the SCF loop will be written to a NetCDF file WFS.nc if the Diag.UseNewDiagk option is in effect.

The complete set of wavefunctions obtained during the last iteration of the SCF loop will be written to SystemLabel.WFSX if the COOP.write option is in effect (but they might be overwritten by the options in Sec 6.13).

WriteEigenvalues

(logical): If .true. it writes the Hamiltonian eigenvalues for the sampling $\vec k$ points, in the main output file. If .false., it writes them in the file Systemlabel.EIG, which can be used by the EIG2DOS postprocessing utility (in the Util/ directory) for obtaining the density of states.

Use: Only if SolutionMethod is diagon.

Default value: .false. (see LongOutput)