[Pw_forum] energy/force/stress obtained from scf versus vc-relax
amin.torabi at gmail.com
Fri May 27 20:26:44 CEST 2011
I did a vc-relax calculation. Then, I used the cell_parameters and
atomic_positions obtained at the end of vc-relax to do an scf calculation. I
didn't change any other settings, like k-point or ecutoff.
However, the total energy, the total force and the total stress obtained
from the scf calculation are different form the values obtained at the end
of the vc-relax calculation. (The vc-relax values are lower.)
Why is it so?
Thanks is advance.
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