Dear Users, I was trying to calculate the average intercalation potential for which the total energy of Li is needed apart from other lithiated and delithiated compounds. I am looking for your valuable comments regarding the total energy calculation of Li BCC Lattice. As observed for Li two atoms in the unit cell produces the total energy of -28.9447 Ry considering GBRV pseudopotentials. Of course, other pseudopotentials provide almost the same energy value (not presented). Please find the SCF file for the calculation (https://www.dropbox.com/sh/pui8p925jyip56i/AAAEr6DFAw9rNQjb-iwI3HwGa?dl=0). Please let me know what is wrong with the total energy/per atom value (-196.9 eV) in my calculation as you can find that the total energy per atom comes around -1.9 eV/atom (Materials Project: mp-135).
Regards, Dr. Tanmoy Paul Post-doc Research Associate III Centre for Condensed Matter Sciences and Materials Science S N Bose National Centre for Basic Sciences Kolkata, India
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