[QE-users] Total energy of Li BCC Lattice

[טנמוי פּאול]

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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