[QE-users] Fwd: Volume Relaxation - Final Pressure
elefthe at mail.ntua.gr
Fri Dec 21 08:05:18 CET 2018
Attached you will find a problem of volume relaxation in SmOFeAs,
assuming external pressure 40 kBar.
The output pressure is 40.05 kBar at the end of converged BFGS
calculations and 15.98 kBar at the end of the additional SCF
Is it fair to take that 40.05 kBar is the output pressure? Why is there
such a deviation with that of SCF calculation? Is this a point of
concern for the output file? Should we take measures to diminish this
deviation, and if so, what would you suggest?
Applied Mathematics & Physics Dept.
National Technical University of Athens
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