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

Paolo Giannozzi p.giannozzi at gmail.com
Fri Dec 28 10:15:00 CET 2018

Typically, a large difference between the final scf calculation (performed
with the basis set of the final cell) and the previous one (performed with
the basis set of the initial cell) indicates that the chosen cutoff is
insufficient to ensure good convergence of the stress.


On Sat, Dec 22, 2018 at 9:03 AM Eleftheria Gkogkosi <elefthe at mail.ntua.gr>

> 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
> calculation.
> 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
> http://users.ntua.gr/elefthe
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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