The ABINIT Users Mailing List ( CLOSED )

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

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
>

>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