[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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