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
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bentmann
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Partial Charge
Last edited by bentmann on Mon May 28, 2007 8:05 pm, edited 1 time in total.
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Partial Charge
please check if the parameters of the 2 runs match (basis set size, k-points, numbers of bands)
Last edited by admin on Tue May 29, 2007 9:41 am, edited 1 time in total.
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bentmann
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Partial Charge
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
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
Last edited by bentmann on Tue May 29, 2007 4:46 pm, edited 1 time in total.