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<p class=MsoNormal><span style='color:#1F497D'>Two corrections in the following
contribution:<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Fe1.scf should be changed to
Fe2.scf<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Fe2.scf should be changed to
Fe3.scf<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p>
<div>
<p class=MsoNormal><span style='color:#1F497D'>Sincerely yours,<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>S. Jalali<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Saeid Jalali Asadabadi,<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Department of Physics, Faculty
of Science,<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>University of Isfahan (UI),
Hezar Gerib Avenue,<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>81744 Isfahan, Iran.<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Phones:<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Dep. of Phys. :+98-0311-793
2435<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Office
:+98-0311-793 4176<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Fax No.
:+98-0311-793 2409<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>E-mail
:sjalali@phys.ui.ac.ir<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>
:sjalali@sci.ui.ac.ir<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>
:sjalali@mailaps.org<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>
:saeid.jalali.asadabadi@gmail.com<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>
:s_jalali_a@yahoo.com<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Homepage
:http://sci.ui.ac.ir/~sjalali<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>www
:http://www.ui.ac.ir<o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p>
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<p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Saeid
Jalali<br>
<b>Sent:</b> Friday, October 08, 2010 12:12 PM<br>
<b>To:</b> 'A Mailing list for WIEN2k users'<br>
<b>Subject:</b> *** SPAM *** [5.7] [Wien] mbj<o:p></o:p></span></p>
</div>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Dear All,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>We are performing the mbj calculations for a carbon based
compound. According to the usersguide there are three SCF cycles for mbj calculations:
first a regular calculations within LDA/GGA (we use the PBE-GGA here),
second one more cycle run_lapw –NI –i 1 , and third the mbj run after
changing the potential energy functional indxc=28 in case.in0 and index=50 in
case.in0_grr.<o:p></o:p></p>
<p class=MsoNormal>Here we call the regular SCF cycles C1.scf, second one-more
SCF cycle as C2.scf, and the third the mbj as cycle C3.scf.<o:p></o:p></p>
<p class=MsoNormal>The first regular cycle and the second run_lapw –NI –i 1 are
converged smoothly. However, the third mbj cycle is stopped at lapw2 in its
second iteration.<o:p></o:p></p>
<p class=MsoNormal>We analyzed the problem to find the source of the error. The
result is given below, where the C2.scf line refers to the last :ITE of the
second one more SCF cycle, and the C3.scf refers to the first :ITE of the third
mbj run:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1
= 3.9781366<o:p></o:p></p>
<p class=MsoNormal>C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1
= 2.4250427<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1
= 3.9781254<o:p></o:p></p>
<p class=MsoNormal>C3.scf::CTO033: TOTAL CHARGE IN SPHERE 1
= 3.9470631<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>C2.scf::DIS : CHARGE DISTANCE
( 0.0000355 for atom 33 spin 1)
0.0000136<o:p></o:p></p>
<p class=MsoNormal>C3.scf::DIS : CHARGE
DISTANCE ( 1.8978668 for atom
25 spin 1) 1.5016586<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>C2.scf::NEC01: NUCLEAR AND ELECTRONIC
CHARGE 366.00000
365.98257 1.00005<o:p></o:p></p>
<p class=MsoNormal>C3.scf::NEC01: NUCLEAR AND ELECTRONIC
CHARGE 366.00000
365.98171 1.00005<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>C2.scf::FER : F E R M I -
ENERGY(TETRAH.M.)= 0.21390<o:p></o:p></p>
<p class=MsoNormal>C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)=
-1.44751<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>The result clearly shows that there is a jump in :NTO, :DIS,
and :FER (But in :CTO) after changing the functional to index=28.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>In order to check whether such a jump occurs for other
systems, we perform as an example another mbj calculations for the fcc-Fe
crystal. The Fe results, which clearly show that there is not such a jump
problem in Fe are given below:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Fe1.scf :NTO001: TOTAL CHARGE IN SPHERE 1
= 23.4594564<o:p></o:p></p>
<p class=MsoNormal>Fe2.scf :NTO001: TOTAL CHARGE IN SPHERE 1
= 23.4235635<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Fe1.scf :CTO001: TOTAL CHARGE IN SPHERE 1
= 23.4594584<o:p></o:p></p>
<p class=MsoNormal>Fe2.scf :CTO001: TOTAL CHARGE IN SPHERE 1
= 23.4585610<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Fe1.scf :DIS : CHARGE
DISTANCE ( 0.0000025 for
atom 1 spin 1) 0.0000025<o:p></o:p></p>
<p class=MsoNormal>Fe2.scf :DIS : CHARGE
DISTANCE ( 0.0397309 for
atom 1 spin 1) 0.0397309<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Fe1.scf :NEC01: NUCLEAR AND ELECTRONIC
CHARGE 26.00000
25.99451 1.00021<o:p></o:p></p>
<p class=MsoNormal>Fe2.scf :NEC01: NUCLEAR AND ELECTRONIC
CHARGE 26.00000
25.99459 1.00021<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>In order to check whether the problem comes from carbon
atoms we performed the calculation for the diamond and found that the problem
cannot attributed to the carbon atom, as the mbj diamond (just for example) is
well converged.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>We then change the mixing method to PRAT and change and
reduce the mixing parameter in case.inm to 0.01. But the problem severely
exists.<o:p></o:p></p>
<p class=MsoNormal>Since our calculations are very heavy due to our limited
computational facility, we cannot perform many tests. So, your comments
are very valuable for us and will be deeply appreciated. <o:p></o:p></p>
<p class=MsoNormal><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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