The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

getwfq10   6


On Mon, Feb 22, 2010 at 11:31 AM, Sanjeev Kumar Gupta
<skgupta.physics@gmail.com> wrote:
> Dear Sir,
> I am waiting for my answer. I got  error message, when i run abinis for
> electron-phonon interaction.
>
> Please see my input file and output file.
>
> Regards
> Sanjeev GUPTA
>
> On 18 February 2010 14:46, Sanjeev Kumar Gupta <skgupta.physics@gmail.com>
> wrote:
>>
>> Respected Sir,
>> Thanking You for your prompt reply.
>> Somehow, I choose second option, I increased the double the dataset
>> accordingly and run.
>> But now i got this error in log file...
>>
>> kpgio: loop on k-points done in parallel
>> -P-0000
>> -P-0000
>> ================================================================================
>> -P-0000
>> -P-0000           - hdr_check: checking restart file header for
>> consistency -
>> -P-0000
>> -P-0000
>> -P-0000         current calculation                         restart file
>> -P-0000         -------------------                         ------------
>> -P-0000
>> -P-0000   calculation expects a wf_planewave    |  input file contains a
>> wf_planewave
>> -P-0000 . ABINIT  code version 5.8.4            |  ABINIT  code version
>> 5.8.4
>> -P-0000
>> -P-0000  hdr_check: BUG -
>> -P-0000   input fform=         2 differs from disk file fform=         0.
>> -P-0000
>> -P-0000  leave_new : decision taken to exit ...
>> -P-0000  leave_new : synchronization done...
>> -P-0000  leave_new : exiting...
>> 1
>> 1
>>
>>
>> I am attaching my input file, log and outfile, please help me.
>>
>>
>> Kind Regards
>> Sanjeev GUPTA
>>
>>
>>
>>
>>
>> On 17 February 2010 00:31, matthieu verstraete
>> <Matthieu.Verstraete@ulg.ac.be> wrote:
>>>
>>> Dear Sangeev,
>>>
>>> 1) you are using a very old version of anaddb (5.7.3) - you would be
>>> better off with a more recent one (6.0.1 in particular)
>>>
>>> 2) anaddb stops because it has not found all the perturbations it
>>> needs. Please refer to the tutorial notes: all of the perturbations
>>> must be done explicitly, whereas you give
>>> rfatpol3  1  2
>>> rfdir3    1  0  0
>>>
>>> For q=gamma abinit recognizes that 2 perturbations are related by
>>> symmetry and does only one.
>>>
>>> With a recent version (6.0.1) you can avoid having to specify all the
>>> pert. by hand: set prepgkk 1 prtgkk 1 rfatpol 1 2 rfdir 1 1 1
>>> and all the perturbations will be calculated for the qpoints you choose.
>>>
>>> Again, please read the latest version of the tutorials and use the
>>> latest anaddb to get these features.
>>>
>>> If you can't for some reason, you will have to double the number of
>>> datasets for each qpt, and then
>>>
>>> rfatpol3  1  1
>>> rfdir3    1  0  0
>>>
>>> rfatpol4  2  2
>>> rfdir4    1  0  0
>>>
>>> rfatpol5  1  1
>>> rfdir5    0  1  0
>>>
>>> rfatpol6  2  2
>>> rfdir6      0  1  0
>>>
>>> rfatpol7  1  1
>>> rfdir7    0  0  1
>>>
>>> rfatpol8  2  2
>>> rfdir8      0  0  1
>>>
>>> and so on. Of course you need to include all the 1WF (or GKK for the
>>> latest version) files for mrggkk etc...
>>>
>>> good luck
>>>
>>> Matthieu
>>>
>>>
>>> On Tue, Feb 16, 2010 at 1:17 PM, Sanjeev Kumar Gupta
>>> <skgupta.physics@gmail.com> wrote:
>>> > Dear  Sir,
>>> >
>>> > Good evening.
>>> >
>>> > I want to calculate electron-phonon interaction. When I run ANADDB for
>>> > telphon_5.in, it stops and give error. Herewith, I am enclosing my
>>> > files.
>>> >
>>> > Any suggestions are welcome.
>>> >
>>> >
>>> > Kind Regards
>>> > Sanjeev GUPTA
>>> > --
>>> > S. K. Gupta
>>> > PhD Student,
>>> > Dept. of Physics, Bhavnagar University.
>>> > Bhavnagar, 364 022., Gujarat, India.
>>> >
>>>
>>>
>>>
>>> --
>>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>> Prof. Matthieu Verstraete
>>>
>>> Universite de Liège
>>> Institut de Physique, Bat. B5, 3/7
>>> Allée du 6 aout, 17
>>> B- 4000 Sart Tilman, Liège
>>> Belgium
>>>
>>> Associate member European Theoretical Spectroscopy Facility (ETSF
>>> http://www.etsf.eu)
>>>
>>> Phone : +32 4 366 90 17
>>> Fax   : +32 4 366 36 29
>>>
>>> Mail : matthieu.verstraete@ulg.ac.be
>>>          matthieu.jean.verstraete@gmail.com
>>
>>
>>
>> --
>> S. K. Gupta
>> PhD Student,
>> Dept. of Physics, Bhavnagar University.
>> Bhavnagar, 364 022., Gujarat, India.
>>
>>
>>
>>
>>
>>
>> --
>> S. K. Gupta
>> PhD Student,
>> Dept. of Physics, Bhavnagar University.
>> Bhavnagar, 364 022., Gujarat, India.
>>
>>
>>
>
>
>
> --
> S. K. Gupta
> PhD Student,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>
>
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com