The ABINIT Users Mailing List ( CLOSED )

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

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

It seem the problem comes from the format.
Did Someone has the experience on elph coupling of muti-atoms? 
Your advices and examples are greatly appreciated.

Best Wishes                      
Zhenhua Zeng

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From：matthieu verstraete
sent:：2008-12-07 22:01:10
To：forum@abinit.org
Subject：Re: Re: [abinit-forum] Electron-phonon coupling in multi-atoms system

>
>I don't know which version you are using, but if you compiled it yourself
>and if line 695 of 17ddb/read_gkk.F90 is in a
>!DEBUG
>!ENDDEBUG
>block, you can just comment the block and recompile. My current line is:
>!  write(*,'(3(2E18.6,1x))') ((accum_eigen1(:,ii,jj),ii=1,nband),jj=1,nband)
>so maybe it is complaining because nband**2 is not a multiple of 3 or
>something.
>
>this is already commented in 5.6.3, so you must be using quite an old
>version of abinit.
>
>Matthieu
>
>
>
>On Sat, Dec 6, 2008 at 1:30 PM, Zhenhua Zeng <myid520@163.com> wrote:
>
>> Dear Matthieu,
>>
>> Thank you for your reply.
>>
>> I test elph coupling of mutil-atoms using hcp bulk Al (just two atoms and
>> easily following fcc Al in tutorial).
>> telphon_1, telphon_2,telphon_3 are ok, however telphon_4 gives the
>> following error message (Just the last lines are useful, others are
>> redundancy)
>>
>>
>> #############################################################################
>>  read_gkk : calling insy3 to examine the symmetries of the full
>> perturbation
>>  idir =   1 ipert =   1 and Q point =    1
>>
>>  insy3 : found     2 symmetries that leave the perturbation invariant :
>>   1   0   0   0   1   0   0   0   1
>>   1   0   0   0   1   0   0   0  -1
>> PGFIO-F-235/formatted write/internal file/edit descriptor does not match
>> item type.
>>  In source file read_gkk.F90, at line number 695
>>
>> ###############################################################################
>>
>> It seem error when read or write files. I will explain my calculation
>> below:
>> [1] bulk hcp Al is built using lattice constant of bulk fcc Al
>> rprim =  1 0 0   -0.5 sqrt(3)/2 0    0 0 1
>>
>> [2] Two Qpoint which are inreducible qpoint of (2x2x1) grip are used in the
>> calculation
>> [3] telphon_1 calculations are convergent enough
>> [4] In telphon_2, telphon_3, DDB files and 1WF files are merged without
>> warning or error.
>> telphon_2o.ddb.out and telphon_3o_GKK.bin are attached.
>> [5] telphon_4.in file is not changed except ngqpt (I also tried to vary
>> other parameters, however the error message is not infuenced)
>>
>> I have checked many parameters and read mailling list through. I do not
>> find similar error report before.
>> I have tried many setting and parameters.
>> I have no idea now.
>> I hope you can help me to hand this problem.
>> The telphon_2o.ddb.out and telphon_3o_GKK.bin files are attached, you can
>> just check  them easily at first to see whether they are ok or not.
>> If it does not work, some parameters may be not setted properly. Your
>> comments are greatly appreciated about the parameters setting in
>> telphon_4.in.
>> Thanks alot.
>>
>> Best Wishes
>> Zhenhua Zeng
>>
>> -------------------------------------------------------------
>> From：matthieu verstraete
>> sent:：2008-12-03 23:02:18
>> To：forum@abinit.org
>> Subject：Re: [abinit-forum] Electron-phonon coupling in multi-atoms system
>>
>> >
>> >In general set
>> >
>> >rfatpol 1 n
>> >rfdir 1 1 1
>> >
>> >and abinit will always find the minimal number of perturbations to do. You
>> >can always use symmetry (unless you want certain electron-phonon coupling
>> >things).
>> >
>> >Matthieu
>> >
>> >On Mon, Dec 1, 2008 at 9:19 AM, Zhenhua Zeng <myid520@163.com> wrote:
>> >
>> >> Dear All,
>> >>
>> >> In Elphon lesson of the tutorial: Electron-Phonon interaction and
>> >> superconducting properties of Al.
>> >> It is written that:
>> >> In the standard case, ABINIT uses symmetry operations and non-stationary
>> >> expressions to calculate a minimal number of 2DTE for different mixed
>> second
>> >> derivatives of the total energy. In our case we use the first
>> derivatives,
>> >> and they must all be calculated explicitly. This is why each
>> perturbation is
>> >> treated in a different dataset.
>> >>
>> >> There is just one atom in this tutorial, however, If there are two or
>> more
>> >> atoms, is each atom treated in a difference dataset too?
>> >> Or can we use symmetry to reduce the number of ipert?
>> >> And setting like this:
>> >> rfatpol  1   n   (n is the number of total atoms)
>> >> rfdir    1 0 0   etc
>> >>
>> >> Best Wishes
>> >> Zhenhua Zeng
>> >>
>> >>
>> >>
>> >
>> >
>> >--
>> >~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>> >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: 270.9.13/1825 - Release Date: 2008-12-2
>> 20:44
>> 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: 270.9.15/1833 - Release Date: 2008-12-5 
>19:08
S
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