[Pw_forum] Dear pw_forum members

[Rajesh]

I am new to quantum espresso. I want calculate formation energy of stw
defects in a BN nanotube. Which option should I use? scf or relax or
vc_relax to do so? I used scf but the formation energy using scf is double
of the reported value in literature. I tried vc_relax but simulation are
running and running continuously? Should I give maximum number of
relaxation steps or just wait to finish the simulations to fullfill
tolerance criterion?


Thank you.

Sincerely
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