Partial Charge
Posted: Mon May 28, 2007 8:05 pm
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
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