Hi,<br> The total energy doesnot make sense.<br><br>And Dmol code adopts all-electron calculation for Carbon, while PWSCF is a pseudopotential scheme. <br>So the total electrons in two calculations are not the same .<br><br>
Regards,<br><br><div class="gmail_quote">On Sun, Oct 18, 2009 at 2:15 AM, Chen, Zhifan <span dir="ltr"><<a href="mailto:ZChen@cau.edu">ZChen@cau.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div>
<div><font size="2" color="#000000" face="Arial">Dear all</font></div>
<div><font size="2" face="Arial"> has anyone calculated the C60 total energy? I used DMol (all electron) and PWscf (pseudopotential) to calculated the C60 total energy. I found DMol result is five times biger than PWscf result. Do I suppose to get the almost same data from the calculations of all electron and pseudopotential representation?</font></div>
<div><font size="2" face="Arial"></font> </div><font color="#888888">
<div><font size="2" face="Arial"></font> </div>
<div><font size="2" face="Arial">Zhifan Chen</font></div>
<div><font size="2" face="Arial">Clark Atlanta University</font></div></font></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>