The ABINIT Users Mailing List ( CLOSED )

["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

On Mon, Dec 8, 2008 at 2:07 AM, Zhenhua Zeng <myid520@163.com> wrote:

The message is given by version 5.3.4 (compiled using pgf90).

this is ancient. Please use the most recent production version.
 

And the there are following line in read_ggk in this version
#############################################################
 !check if irred kpoints found do reconstitute the FS kpts
 do iFSkpt=1,elph_ds%nFSkpt
  if (FSirrtok(1,iFSkpt) == 0) then
   write(message,'(4a,31es6.6,2a)')ch10,                        &  #line 695

this 31 should be 3 - not my typo.

 

&   ' read_gkk : ERROR-',ch10,                                   &
&   ' kpt = ',FSkpt(:,iFSkpt),ch10,                              &
&   ' is not the symmetric of one of those found in the GKK file'
   call wrtout(06,message,'COLL')
   call leave_new('COLL')
  end if
 end do !iFSkpt
#####################################################

I just test all calculations (telphon_1 to telphon_4) using latest version compiled using ifort9.
Every thing is ok for telphon_1,telphon_2 and telphon_3, however, telphon_4 crash again and give the follong message:
 read_gkk : isppol =            1
forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write

the typo is still present in 5.6.4. I have corrected it for 5.6.5. At any rate the message abinit is trying to print is an error: you do not have proper kpoints which are complete by symmetry

It seem the problem comes from the format.
Did Someone has the experience on elph coupling of muti-atoms?

Several people have done so, and it works fine.

Based on the error message it is trying to print, I believe you are using a strange kpoint grid: you may not use shifted grids or grids that are not invariant under the symmetry operations (e.g. a cubic grid with just a 0 0 0.5 shift), in elphon/anaddb. This was specified in the tutorial.

Matthieu

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500