[QE-developers] ERROR in BGFS

Aditi Chandrasekar aditi.chandrasekar at apu.edu.in
Wed Sep 7 14:03:01 CEST 2022


I am doing a geom opt.

  Error in routine bfgs (1):
      step_old is NOT normalized

This is the error I am getting. Please let me know the issue. I changed
smearing to gaussian from mv as recommended from an internet search on this
issue.

Please see the attached input file.
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