[QE-users] Fwd: Volume Relaxation - Final Pressure

Eleftheria Gkogkosi elefthe at mail.ntua.gr
Fri Dec 21 08:05:18 CET 2018

Good day,

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?

Eleftheria Gkogkosi

Applied Mathematics & Physics Dept.
National Technical University of Athens
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