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

In the present version of abinit, you need to do _each_ perturbation individually. Otherwise abinit is too smart and neglects symmetric ones. This means 1 DS for each atom+direction

rfatpol1 1 1  idir1 1 0 0
rfatpol2 1 1  idir2 0 1 0
rfatpol3 1 1  idir3 0 0 1

rfatpol4 2 2  idir4 1 0 0
rfatpol5 2 2  idir5 0 1 0
rfatpol6 2 2  idir6 0 0 1

reapeat this for each qpoint (which can however be reduced by symmetry).

In the next version (5.7) there will be a flag to force the calculation of all perturbations (prepgkk).

Matthieu

On Wed, Dec 10, 2008 at 8:35 AM, Zhenhua Zeng <myid520@163.com> wrote:

Hi Matthieu,

Thank you very much. That's is my faulth. I don't know why i changed original shiftk.
The 'Format/variable-type mismatch' error is not occurred any more, however, another error occur.
I will explain the error and my setting below:

[1] The error is occured in elph tutorial too if the perturbation in the three directions are  not given explicitly
I.e. rfdir=1 0 0, 0 1 0 and 0 0 1 are replaced by rfdir=1 1 1

[2] You suggest the setting 'rfatpol 1 n  rfdir 1 1 1' in general electron-phnon coupling (hcp bulk Al for me) calculation in the last email,
however, the above setting give the same error as [1]

[3] Then for test, the perturbation in the three directions are given explicitly. However the error is not resolved
[4] Then, the perturbation in the three directions of each atom are given explicitly too, error again.

I have no idea where error comes from now. I.e. kpoint and Qpoint are ok now, Perturbation for each directions and each atoms are give explicitely, the only line is error also occur in elph when the perturbations are not given explicitely.
Your comments are greatly appreciated!

------------------error in elph tutorial telphon_4----------------

 insy3 : found     2 symmetries that leave the perturbation invariant :
  1   0   0   0   1   0   0   0   1

  1   0   0   1   0  -1   1  -1   0
 read_gkk : isppol =            1
 read_gkk : Done completing the kpoints for pert    1
 read_gkk: tdonecompl =            0
 read_gkk  : ERROR-
 gkk element    2     1     1     1 was not found by symmetry operations  on the irreducible perturbations and qpoints given
 leave_new : decision taken to exit ...
-------------error in hcp bulk Al---------------------------------
 gkk element    4     1     1     1 was not found by symmetry operations  on the irreducible perturbations and qpoints given
 leave_new : decision taken to exit ...
------------------------------------------------------------------
Sorry to bother you so much.

Best Wishes
Zhenhua Zeng

-------------------------------------------------------------
From：matthieu verstraete

sent:：2008-12-10 03:56:25

To：forum@abinit.org
Subject：Re: Re: Re: [abinit-forum] Electron-phonon coupling in multi-atoms system

>
>As I mentioned, the k grid can not be shifted. Use:
>
>nshiftk 1
>shiftk 0. 0. 0.
>
>
>Matthieu
>
>On Tue, Dec 9, 2008 at 11:28 AM, Zhenhua Zeng <myid520@163.com> wrote:
>
>> Hi matthieu,
>>
>> Comments give  below.
>>
>> Best Wishes
>> Zhenhua Zeng
>>
>> -------------------------------------------------------------
>> From：matthieu verstraete
>> sent:：2008-12-08 18:59:30
>> To：forum@abinit.org
>> Subject：Re: Re: Re: [abinit-forum] Electron-phonon coupling in multi-atoms
>> system
>>
>> >
>> >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.
>>
>> Zhenhua: I test elph coupling of multi-atoms systems using a hcp Al bulk
>> (just for test) before using to my system (slab).
>> So, acell = a0 b0 c0 (a0 = 5.3, c0=1.663*a0)
>> rprim =1 0 0  -1/2 sqrt(3)/2 0  0 0 1
>> ngkpt 12 12 8
>> nshiftk 1
>> shiftk 0.5 0.5 0.5
>> Two Qpoint, (0 0 0) and (0.5 0 0)  which are the irreducible points of
>> 2x2x1 grip are using to generate phonon, DDB and 1WF files.
>> I  also dis testes using irreducible Qpoint generated by 3x3x2 grid, which
>> give same error,
>> i.e. 'forrtl: severe (61): format/variable-type mismatch, unit -5, file
>> Internal Formatted Write'
>>
>> Would you like give me some advices about the Kpoint and Qpoint setting of
>> bulk hcp?
>> Or would someone like show me some examples for elph coupling of
>> multi-atoms system?
>>
>> Thanks
>> Zhenhua Zeng
>>
>> >
>> >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<http://www-users.york.ac.uk/%7Emjv500>

>> >
>> >No virus found in this incoming message.
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>> 16:56
>> S
>> -------------------------------------------------------------
>>
>>
>>
>>
>
>
>--
>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>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
>No virus found in this incoming message.
>Checked by AVG - http://www.avg.com

>Version: 8.0.173 / Virus Database: 270.9.15/1838 - Release Date: 2008-12-8 18:16
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-------------------------------------------------------------

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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