[Pw_forum] error in phonon calculation

[Eyvaz Isaev]

Hi, 

Nothing seems to be wrong with your input file. 
Taking into account the message you sent I suggest 
first you could try start with a single CPU (and stop
it by hand if ph.x starts smoothly). Before
scf-calculations  you should clean ./tmp.  If serial
version or single CPU works properly, then start your
script with parallel pw.x, ph.x, and with clean ./tmp.

If you use parallel  executables you should have some
information about MPI and processors you used in
output files. 

Bests,
Eyvaz

--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:

> 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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> >> Pw_forum at pwscf.org
> >>
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> >>
> >
> >
> >
> >
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