[QE-users] Scf after relax

[Ricardo Cecconello]

Dear QE users,

After relaxing the structure of a compound, I realized some SCF
calculations using the optimized atomic positions (both taking the
positions as in the output file and in the .xml file). Although
maintaining the other options the same, I found a total force that is six
times larger than that in the final relaxation cycle and some components of
the force are 14 times larger. What could be happening?

PS: the relaxation was NOT vc-relax, which I know gives different results
at the final cycle.

-- 
Enviado via UCSMail.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230511/e0aa49db/attachment.html>