[gpaw-users] eigenvalue inaccuracy

[Torsten Hahn]

Dear GPAW users,

attached a small script, which calculates the eigenvalues 'by hand' from an saved lcao-mode calculator and compares to the eigenvalues already saved in the *.gpw files.

There is an average difference of 2e-3 between my calculated and the saved values. Where does this come from ?

Regards,
Torsten.

attached files:

h2.gpw.gz : saved calculator (gzipped due to size)
ev.py : script that compares saved and hand-calculated KS-ev's
h2.py : script which generated  h2.gpw

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