[Pw_forum] filelph

[Amit Kumar]

  Dear Paolo,

  Thank you very much  for your kind reply.

  >>>>> variable 'filelph' is obsolete and no longer used. The documentation
 is incorrect. Thank you for noticing this, it will be fixed in the
 next version

 It implies  that we can't see the individual electron-phonon
 matrix elements in new version.
 I think it's not a good decision.
 To be confirmed with my results,
  I ran an identical program of electron phonon
  calculation  using la2F flag in new the version as well as
  using the old method (scf nscf without la2F).
  Surprisingly, I'm getting different results  still using
  the identical input parameters for both case. I'm really confused and
  that's why I want to find out the exact origin of this mismatch
  by debugging the  every steps of the calculations.
  I want to write every element of the g-matrix (electron-phonon matrix).

  I have one more question.

  I'm trying to calculate the el-ph coupling for a large system with
  30 atoms per unit cell .
  So it's calculaing 30 x3 = 90 represntations  ( should take 6 months
  in a non - parallel single node computer ) before giving lambda
  values.
  So my question is,
  is it possible to run the el-ph part in parallel cluster????
  Is it possible to restart the jobs if it get killed in the mid way???
  Is it possible to calculate different reprensentations or phonon modes
separetly???

     There are  Representation #  90 ,  mode #   90
     like  this

     Atomic displacements:
     There are  90 irreducible representations

     Representation     1      1 modes - To be done

     Representation     2      1 modes - To be done

     Representation     3      1 modes - To be done

     Representation     4      1 modes - To be done

     Representation     5      1 modes - To be done

     Representation     6      1 modes - To be done

  ........
  .......
  .......   and so on.....


  It takes 2 days for a single  Representation.

  So I'll be highly obliged if you kindly give me some
  valuable suggestions to overcome this problem.

  Regards,
  Amit






 >variable 'filelph' is obsolete and no longer used. The documentation
is incorrect. Thank you for noticing this, it will be fixed in the
next version

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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