IF (tau.eq.tauw.and.iint.lt.10) then
.
To something like:
IF (tau.eq.tauw.and.iint.lt.11) then
.
Since calculations for the new structure file are much heavier than the last
structure, and we cannot perform many tests to find the source of the error
easily, your help cannot be appreciated only by simple words.
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4176
Fax No. :+98-0311-793 2409
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
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<div class=3DSection1>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Dear Peter,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>The mbj calculations were well converged for our =
carbon-based
compound with week van der Waals interactions among each clusters in the =
unit
cell.<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>We doped impurity endohedrally into the carbon-based =
compound. Therefore
the symmetry of the system decreased, and the number of non-equivalent =
atoms
increased. However, the interstitial region has not changed =
substantially. It
almost remains the same as before manipulating impurities. =
<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>For the new structure file the mbj calculation stops with =
the
same error as before even employing the new BRJ subroutine. =
<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Could reducing the TOL from 1D-6 to 1D-7 fix the problem? =
<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Or should we change the IF condition on iint? =
<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>From :<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>IF (tau.eq.tauw.and.iint.lt.10) =
then<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>…<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>To something like:<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>IF (tau.eq.tauw.and.iint.lt.11) =
then<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>…<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Since calculations for the new structure file are much =
heavier than
the last structure, and we cannot perform many tests to find the source =
of the
error easily, your help cannot be appreciated only by simple words. =
<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Sincerely yours,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>S. Jalali<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></=
o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Saeid Jalali Asadabadi,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Department of Physics, Faculty of =
Science,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>University of Isfahan (UI), Hezar Gerib =
Avenue,<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>81744 Isfahan, Iran.<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Phones:<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Dep. of Phys. :+98-0311-793 =
2435<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Office &nbs=
p;
:+98-0311-793 4176<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Fax
No. &nbs=
p;
:+98-0311-793 2409<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>E-mail &nbs=
p;
:sjalali at phys.ui.ac.ir<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'> &nbs=
p;
&=
nbsp; :sjalali at sci.ui.ac.ir<o:p></o:p>=
</span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'> &nbs=
p;  =
;
:sjalali at mailaps.org<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'> &nbs=
p;  =
;
:saeid.jalali.asadabadi at gmail.com<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'> &nbs=
p;  =
;
:s_jalali_a at yahoo.com<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Homepage &n=
bsp;
:http://sci.ui.ac.ir/~sjalali<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>www &=
nbsp;
:http://www.ui.ac.ir<o:p></o:p></span></p>
<p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></=
o:p></span></p>
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