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
LiNixMn2-xO4.pdf
Description: Adobe PDF document
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