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<p class=MsoNormal>We calculated the band gap of diamond (as an example) within
the mbj potential functional in two different procedures:<o:p></o:p></p>
<p class=MsoNormal>In the first procedure, we exactly followed the steps
discussed in the usersguide and found significant improvement on the band gap:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>In the second procedure, we before saving the regular GGA
calculation executed the dstart program, i.e., x dstart, and then followed exactly
the reaming steps as discussed in the usersguide. The band gap within the
second procedure is exactly similar to the first procedure. This shows that (?)
the regular calculation is just to produce necessary files and its converged
results may not be very important (?) for the remaining mbj calculations. In
this case, one may (?} only run the regular GGA calculation for one cycle,
which can save efficiently the time for heavy cases. <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal style='text-autospace:none'>We ran the dstart to reproduce the
starting charge density and as a result destroy the converged case.clmsum. In
this case, we hope to avoid the jump in :DIS due to the new mbj potential indxc=28
compared to the :DIS in two last cycles of the regular calculations as
discussed in my last <span style='font-size:14.0pt;font-family:"Narcis Tahoma"'>unregarded
</span>contribution (maybe due to not enough information) to the mailing list.<o:p></o:p></p>
<p class=MsoNormal style='text-autospace:none'><o:p> </o:p></p>
<p class=MsoNormal>Sincerely yours,<o:p></o:p></p>
<p class=MsoNormal>S. Jalali<o:p></o:p></p>
<p class=MsoNormal>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></p>
<p class=MsoNormal>Saeid Jalali Asadabadi,<o:p></o:p></p>
<p class=MsoNormal>Department of Physics, Faculty of Science,<o:p></o:p></p>
<p class=MsoNormal>University of Isfahan (UI), Hezar Gerib Avenue,<o:p></o:p></p>
<p class=MsoNormal>81744 Isfahan, Iran.<o:p></o:p></p>
<p class=MsoNormal>Phones:<o:p></o:p></p>
<p class=MsoNormal>Dep. of Phys. :+98-0311-793 2435<o:p></o:p></p>
<p class=MsoNormal>Office
:+98-0311-793 4176<o:p></o:p></p>
<p class=MsoNormal>Fax
No.
:+98-0311-793 2409<o:p></o:p></p>
<p class=MsoNormal>E-mail
:sjalali@phys.ui.ac.ir<o:p></o:p></p>
<p class=MsoNormal>
:sjalali@sci.ui.ac.ir<o:p></o:p></p>
<p class=MsoNormal>
:sjalali@mailaps.org<o:p></o:p></p>
<p class=MsoNormal>
:saeid.jalali.asadabadi@gmail.com<o:p></o:p></p>
<p class=MsoNormal>
:s_jalali_a@yahoo.com<o:p></o:p></p>
<p class=MsoNormal>Homepage
:http://sci.ui.ac.ir/~sjalali<o:p></o:p></p>
<p class=MsoNormal>www
:http://www.ui.ac.ir<o:p></o:p></p>
<p class=MsoNormal>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
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