<div dir="ltr"><div dir="ltr"><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Dear Users,</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">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. </div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">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 (<span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><a href="https://www.dropbox.com/sh/pui8p925jyip56i/AAAEr6DFAw9rNQjb-iwI3HwGa?dl=0">https://www.dropbox.com/sh/pui8p925jyip56i/AAAEr6DFAw9rNQjb-iwI3HwGa?dl=0</a></span>). 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). </div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Regards,</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><br></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Dr. Tanmoy Paul</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Post-doc Research Associate III</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Centre for Condensed Matter Sciences and Materials Science</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">S N Bose National Centre for Basic Sciences</div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:16px;line-height:inherit;font-family:Calibri,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)">Kolkata, India</div></div></div></div></div></div></div></div></div></div>