The ABINIT Users Mailing List ( CLOSED )

[ha sa <ha_sadi@yahoo.com>]

Dear abinit users,
I am trying to get the phonon band structure of
iridium 
using 10x10x10 kmesh 50 ha cutoff energy and HGH-LDA
pseudopotential.my scf calculations using iscf=3 are
badly diverging, I tried to use other iscf like 5 and
7
the change using 5 was getting tolvrs oscillating
around 4.0d-6,while using iscf=7 I got the following
error at the dataset for Response function calculation
of Q=0 phonons and electric field pert.the error,

newvtr3 : BUG -
  Invalid option: iscf =    7.
  Action : contact ABINIT group.
 
 Delivered    8 WARNINGs and   4 COMMENTs to log file.

 leave_new : decision taken to exit ...

may be I'm missing something,can any body help?
that was my first quastion.the second question with
regard to the convergence problem I mentioned above,
as I said I tried to change iscf,also tried to use
iprcel 45 ,49 ,tried nline 9, tried to raise nband and
nbdbuf tried to change the pseudopotential and made
combinations of the above and unfortunately still
facing the same problem either diverging scf or
oscillating around some bad tolvrs.

as a test I did the same calculations for the same
system using 2x2x2 kmesh and 20 ha and it finished
without any problems. the problem started from 4x4x4
kmesh and above that.

what can I do to get convergence,any help will be
really appreciated.and sorry for my long email

Hanan

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