The ABINIT Users Mailing List ( CLOSED )

[Pawel Scharoch <scharoch@rainbow.if.pwr.wroc.pl>]

Dear Abinit users,

  could you please give me a hint to the following problem.

  I need to calculate phonon frequencies for a certain (say arbitrary)
  set of k-points in BZ. I can do it in two ways:

  - do it directly using main Abinit code, or
  - calculate first force constant etc. (as described in the
  tutorial).

  Which way is expected to provide more accurate results ?


  In fact, I have done such calculations but the two methods
  gave slightly different results (thermodynamic
  characteristics), unfortunately differing enough to lead
  to different conclusions.

  With best regards,

  Pawel