[QE-developers] SCF convergenge
Aditi Chandrasekar
aditi.chandrasekar at apu.edu.in
Wed Jun 11 17:32:32 CEST 2025
Dear QE Developers,
I don't know why this system is not converging. Please check the attached
input and output files and please let me know what you think. Other similar
systems with hydrazine etc on the same catalyst substrate are all
converging. Only this one with N2 on the catalyst is not.
Thanks and regards,
Aditi
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