[Pw_forum] matdyn error

Bipul Rakshit bipulrr at gmail.com
Fri Aug 14 07:55:23 CEST 2009


Dear pwscf users,

I am doing Gamma point phonon analysis for LaMnO3, after running matdyn.x i
am getting the following, error.

Norm of the difference between old and new effective charges:
0.00000000000000000000
Norm of the difference between old and new force-constants:
0.20461738165775616993
  0.833333333333333

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from frc_blk : error #         1
     wrong total_weight
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2

Since at gamma point i am getting some -ve freq. the sum rule i want to
apply. And to see the final frequencies after applying sum rule.

Kindly guide me and suggest for the possible reason for this error.
-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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