Thanks for the comments.
I played with it a bit more today and indeed the c) looks the most
probable. In fact the fit is very unstable (as expected), when I change
the DOS a bit (for example a slightly different broadening) the fitted
values can change significantly. But hard to tell for sure with
It looks a bit strange if this is a simple supercell without changes.
a) You should increase the limit for the fit (after the first fit,
changes are limited to +-0.20, with "l" you can redo the fit with a
larger limit until the "optimized weight" does not improve anymore.
b) In particular the
Dear Peter,
thanks for the new version. It seems to be working now (I've also
included the N2s states). The V states seem to be too strong with
respect to my experimental measurements, but maybe this is just a
problem with the crossections, I'll try to play with it a bit. What
I've however noticed
I think I've also fixed the gfortran issue. However, since this requires
changes in x_lapw, I cannot put this into the repository.
As mentioned, there is a new version in the download area of
www.wien2k.at. Under files you can download SRC_pes.tar.gz
For gfortran you should in addition replac
Daer Pavel,
Thanks for your report.
I tried to reproduce it, but my version of pes has already been changed
significantly. In particular optimize_charge.f is now quite different.
However, when compiling with -C I detected another problem with the
variable "start" (never set to zero) and in r
Dear Wien2k mailing list,
I'm experiencing a crash when trying to calculate valence band spectra
for VN.
(This is a resend of previous email which is stuck in the queue due to
being slightly over the size limit, now with a link instead. I
apologize for double posting if the original one eventuall
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