[Pw_forum] error in phonon calculation

Mousumi Upadhyay Kahaly mousumi at jncasr.ac.in
Sat Jun 11 11:13:38 CEST 2005


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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