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Partial Charge

Posted: Mon May 28, 2007 8:05 pm
by bentmann
Hello all,

I have problems with the LPARD tag.

I obtained a Wavecar file from a selfconsistent calculation. Then I started a new calculation with
LPARD = True
EINT = xxx xxx
in the INCAR.
The result in the OUTCAR is strange and obviously wrong. VASP finds a bunch of eigenvalues at one k point but then none at the next and stuff like that.
The reason is that the EIGENVAL file contains complete non-sense, as I found out.
I already tried ISTART = 1, but got the same result.

What could be the problem?

Thank you in advance

Partial Charge

Posted: Tue May 29, 2007 9:41 am
by admin
please check if the parameters of the 2 runs match (basis set size, k-points, numbers of bands)

Partial Charge

Posted: Tue May 29, 2007 4:46 pm
by bentmann
Thank you a lot!

The problem was the number of bands. I did not specify it in INCAR at all.
Vasp chose different default values in the two calculations.

So, thanks again, that little hint helped me a lot.
Hendrik