The ABINIT Users Mailing List ( CLOSED )

["Zhenhua Zeng" <myid520@163.com>]

Thank you very much.
I got new.

Best Wishes                      
Zhenhua Zeng

-------------------------------------------------------------
From：matthieu verstraete
sent:：2008-12-10 19:07:54
To：forum@abinit.org
Subject：Re: Re: Re: [abinit-forum] Electron-phonon coupling in multi-atoms 
system

>
>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>
>> <http://www-users.york.ac.uk/%7Emjv500>
>> >> >
>> >> >No virus found in this incoming message.
>> >> >Checked by AVG - http://www.avg.com
>> >> >Version: 8.0.173 / Virus Database: 270.9.15/1835 - Release Date:
>> 2008-12-7
>> >> 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<http://www-users.york.ac.uk/%7Emjv500>
>> >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
>> 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: 270.9.16/1840 - Release Date: 2008-12-9 
>16:53
S
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