[Pw_forum] How to select unit cell for optimization calculation?

[max]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150710/812c204f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LiNixMn2-xO4.pdf
Type: application/pdf
Size: 33026 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150710/812c204f/attachment.pdf>