[Pw_forum] error in phonon calculation

[Mousumi Upadhyay Kahaly]

Dear Sir,

            Yes, earlier I was using  K_POINTS gamma.

            Then after your suggestion, I relaxed the structure again with

                    K_POINTS automatic
                     1 1 1 0 0 0

Then with the files those were save in the ./tmp directory, I started ph.x
run with the following input file.

----------------------------------------------------------------
Phonons of Pb_di_acetate_rel
 &inputph
   tr2_ph=4.0d-14,
   prefix='Pb_di_acetate_rel',
   trans=.true.,
   amass(1)=12.01000,
   amass(2)=1.00000,
   amass(3)=15.99990,
   amass(4)=207.1900,
   outdir='./tmp/',
   fildyn='Pb_di_acetate_rel.dynx',
 /
0.0 0.0 0.0
------------------------------------------------------------------

And still then, the following error msg comes and the code stops running
any more.
-------------------------------------------------------------------
            ........

     Representation    43      1 modes - To be done

     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done
     PHONON       :  2m 0.85s CPU time



     Representation #  1 mode #   1
forrtl: severe (24): end-of-file during read, unit 99, file
/home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
Image              PC        Routine            Line        Source
ph.x               0828C6D9  Unknown               Unknown  Unknown
ph.x               0824FAE5  Unknown               Unknown  Unknown
ph.x               082500DC  Unknown               Unknown  Unknown
ph.x               0826880F  Unknown               Unknown  Unknown
ph.x               080A65FE  Unknown               Unknown  Unknown
ph.x               0809569F  Unknown               Unknown  Unknown
ph.x               00000000  Unknown               Unknown  Unknown

-----------------------------------------------------------------------

             So, I am worried about what I am making wrong and how to get
correct result for Gamma pt phonon frequencies now. Is there
some fault that I am making in the ph.x input file? How to
get rid of this situation?

             Your suggestions and advices in this regard will be great
help for me.

              Best regards,   mousumi







> Hi,
>
> I can guess that you use
>
> K_POINTS {gamma}
>
> for integration, suggesting that you have a big
> system. If so, you can change to
>
> K_POINTS {automatic}
>  1 1 1 0 0 0
>
> The solution is due to Paolo, I remember. If not,
> please correct me.
>
> Bests,
> Eyvaz.
>
> --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> wrote:
>
>> Dear All,
>>
>>        I am trying to do Gamma point phonon
>> calculation of relaxed
>> Pb_di_acetate molecule, just after the scf run in a
>> machine with
>> following specifications:
>>         Sun Fire V60x  RHE Linux 2.1
>>
>>         It stops giving the error msg below after
>> running for some time
>> and typing -
>>
>> "     Atomic displacements:
>>      There are  45 irreducible representations
>>
>>      Representation     1      1 modes - To be done
>>
>>     ...............................
>>
>>
>>      Representation    44      1 modes - To be done
>>
>>      Representation    45      1 modes - To be done
>>
>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from cinterpolate : error #         1
>>      not implemented
>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      stopping ...
>> 2
>>
>>               "
>>
>>
>>             May I know what I should do now to get
>> rid of the following
>> error msg? Here is my input file for the phonon
>> calculation.
>>
>>
>>
>> Phonons of Pb_di_acetate_rel
>>  &inputph
>>    tr2_ph=4.0d-14,
>>    prefix='Pb_di_acetate_rel',
>>    trans=.true.,
>>    amass(1)=12.01000,
>>    amass(2)=1.00000,
>>    amass(3)=15.99990,
>>    amass(4)=207.1900,
>>    outdir='./tmp/',
>>    fildyn='Pb_di_acetate_rel.dynx',
>>  /
>> 0.0 0.0 0.0
>>
>>                     Best regards,   mousumi
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>
>
>
>
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