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<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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