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

Hi matthieu,

Comments give  below.

Best Wishes                      
Zhenhua Zeng

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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
>
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