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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