Dear Max,
The decision return to you, you shouldn't to choose the minimal value
of course, but the value beyond which the criteria doesn't change
significantly and the relative differences are accepted with respect to
computational cost and accuracy.
You've do the same thing with energy but as you noticed the decision
using force is more easy.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
On Fri, Jul 10, 2015 at 10:15 PM, max <[email protected]> wrote:
Dear Youssef,
I attach a pdf with result of my last calculations (data and graph).
Ecut vs Etotal and Ecut vs Total force.
If the rules about 1mRy for energy and 1.0D10-04Ry/au per atoms are
myths. How can I choose the correct value for convergence?
The minimun value of total force is 0.004268 Ry/au for Ecut = 75 Ry
can I choose this value for convergence?
--
Máximo Ramírez
Physics Degree
Universidad Autónoma de Santo Domingo
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