[Pw_forum] Dear pw_forum members

Rajesh creativeidleminds at gmail.com
Mon Jul 17 08:17:13 CEST 2017

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170717/36295bfd/attachment.html>

More information about the users mailing list