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I am wondering what is the meaning of EATOM tag in the POTCAR files of VASP. What is its relationship with the energy of an isolated atom ? is it the same ?

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EATOM is not considered as energy of isolated atom, you can check energy by taking large (10x10x10) simulation box. This tag has no use for general user as this is mainly used by developers during pseudo-potential creation.

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  • $\begingroup$ So what is its meaning ? $\endgroup$
    – Chi Kou
    Apr 2 at 7:02
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    $\begingroup$ It is energy of atom without kinetic energy ,exchange-corelation and other correction. kindly check OUTCAR energy after final iteration $\endgroup$ Apr 2 at 11:53

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