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[hiva m <hiva.ms@gmail.com>]

Hi,

Hello,

Thanks for the reply, but I still didn't get it.

You can Just proceed as usual with other codes :

I want to proceed with abinit.
 

increase your cell parameter to the point you can consider the cohesive energy to be zero.

zero cohesive energy?  what does it mean?!                                                                           

Alternatively you may want to do this calculation go reach isolated atom, Ba, Ti, and O.

 

that was a part of my question, calculating the single atom energy has no other regulation?
I know that the functional for the single atom is also the same as the one we use in the condensed system, and that the atomic configuration for which we are going to test the pseudopotential corresponds to the ground state, polarized in spin.

Please let me know if there's any detail to consider for the atomic configuration in  calculating the single atom energy.

Regards,
Hiva