[Wien] Inconsistency between energy and forces ?

[Peter Blaha]

> I observe an inconsistency between total energy and forces, which I do not
> understand. The situation is as follows:

Dear Stefan,
Just a guess: Please make a short test with LDA (5) instead of GGA.
I'd like to see if the total energy differences between the two
structures comes from GGA-grids.

If this does not help, the next step would be to start both structures with
vsp files only (from lstart), no vns files! Use only Gamma for the big
cell, but Gamma+ backfolded k-point for the small cell. You should get
identical eigenvalues!!!
If this matches, run lapw2 (GAUSS 0.002), lcore, mixer and lapw0
still identical results ?
the new lapw1 and eigenvalues ??

If you don't understand what I suggest, tell me and I'll try to make
these tests myself, but it might take some time.

Regards



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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