The ABINIT Users Mailing List ( CLOSED )

[Eduardo Cruz Silva <ecruz@ipicyt.edu.mx>]

Hi Everybody!!

I'm a new user of ABINIT, and after some weeks of using the code, now I
have arrived to a severe problem (well, that's what I think of it)

I'm currently working on 1dimensional systems, and I have managed to
converge the calculation of the total Energy to a good value and relax
the structure, but when I start with response function calculations, I
get a convergence error using CG energy minimization (the code stops
after 13 restarts).

I read the FAQ and changed iscf to 3, which is described as safer but
slower, however, this caused a divergence of the 2DEt.  Finally, I've
tried iscf=2, but it didn't work anyways.  Can you make any suggestion
in this case?

attached are the input files.

Thank you all for your time!

Attachment: input.tar
Description: Unix tar archive