<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt">Dear all<br><div><div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div id="yiv296561193"><div><div style="color:#000;background-color:#fff;font-family:arial, helvetica, sans-serif;font-size:10pt;"><div><br>I am interested on the determination of the total energy of C60. <br>
I have used the <span id="yiv296561193misspell-1" class="yiv296561193mark">pseudopotential</span> I found in the "pseudopotential" folder of Quantum espresso. <br>
I <span id="yiv296561193misspell-2" class="yiv296561193"><span>realised</span></span> that the value of total energy of atoms <span id="yiv296561193misspell-3" class="yiv296561193"><span>obtained</span></span> with <span id="yiv296561193misspell-4" class="yiv296561193mark">pw</span>.x is <br>
different <span id="yiv296561193misspell-5" class="yiv296561193">from</span> the one with <span id="yiv296561193misspell-6" class="yiv296561193mark">ld</span>1.x for the atom itself. finally the total energy of C60 is <br>
really far from the the value <span id="yiv296561193misspell-7" class="yiv296561193"><span>obtained</span></span> with quantum chemistry code like <br>
Gaussian.<br>
<br>
I would like to know if there is a way to get the real total energy of systems<br>
when we use <span id="yiv296561193misspell-8" class="yiv296561193mark">pseudopotential</span>?</div><div> <span></span></div><div>Anne Justine ETINDELE<br>PhD Student, <br><br></div><div>University of Douala ( CAMEROON)<br><span id="yiv296561193misspell-10" class="yiv296561193mark">Descente</span> Mont <span id="yiv296561193misspell-11" class="yiv296561193mark">Essec</span><br>P.O. Box 24157 Douala<br>Cameroon</div></div></div></div><br><br> </div> </div> </div></div></body></html>