Hello,
I was doing the convergence testing of CuI material.
For a fixed Ecutwfc value, when I increase the Ecutrho the total energy of the
system increase. I was expecting the inverse.
For example for Ecutwfc=90 Ry and Ecutrho= 180 Ry the total energy=
-2368.11704109 Ry
and for Ecutwfc=90 Ry and Ecutrho=450 Ry the total energy= -2368.11613851 Ry.
Is that logic? I thought that an increase in the basis-set minimize the system
energy.
I also remarked in the pseudopotential file that :
For Cu : - Suggested minimum cutoff for wavefunctions: 45. Ry
- Suggested minimum cutoff for charge density: 236. Ry
For I : - Suggested minimum cutoff for wavefunctions: 24. Ry
- Suggested minimum cutoff for charge density: 109. Ry
So how it can be that the suggested minimum cutoff for charge density of Cu is
236 Ry, while I found that the system have a minimum total energy for
Ecutrho=180 Ry
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