ABINIT Discussion Forums

There is a bug in probably all versions of abinit as concerns the
M-resolved spin-polarized DOS. I found in in versions 6.6.1,
6.10.2 and 6.12.1.

Namely, the M-resolved DOS is printed in such a way that that DOS from
spin-down states in the *DOS_AT???? files contains the sum of spin-up
and spin-down DOS'es and not the DOS for spin-down states only.

On the other hand, DOS for spin-up states is printed correctly. So to
get correct DOS for spin-down states, one has to subtract the spin-up
DOS from the spin-down DOS.

I summarized an example demonstrating this bug (a free-standing Co monolayer).
It can be downloaded as a tarball from here:
http://www.fzu.cz/~sipr/report-on-bug-in-dos.tar
There is also a readme.txt file in that tarball there spefying which file is which.
I tried to upload the tarball as an attachment to this report but the forum system
seems not to like me uploading files.

Ondrej

Hello Ondrej

thanks for the bug alert. Your example file is quite large - do you have a smaller one, perhaps without any binary results?

The dos addition happens for the _m files only? The normal dos is correct for spin polarized systems afaik

Are you running in parallel?

M.