Two corrections in the following contribution:
Fe1.scf should be changed to Fe2.scf
Fe2.scf should be changed to Fe3.scf
Sincerely yours,
S. Jalali
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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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From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Saeid Jalali
Sent: Friday, October 08, 2010 12:12 PM
To: 'A Mailing list for WIEN2k users'
Subject: *** SPAM *** [5.7] [Wien] mbj
Dear All,
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.
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.
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.
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:
C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781366
C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 2.4250427
C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781254
C3.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9470631
C2.scf::DIS : CHARGE DISTANCE ( 0.0000355 for atom 33 spin 1)
0.0000136
C3.scf::DIS : CHARGE DISTANCE ( 1.8978668 for atom 25 spin 1)
1.5016586
C2.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98257
1.00005
C3.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98171
1.00005
C2.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.21390
C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= -1.44751
The result clearly shows that there is a jump in :NTO, :DIS, and :FER (But
in :CTO) after changing the functional to index=28.
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:
Fe1.scf :NTO001: TOTAL CHARGE IN SPHERE 1 = 23.4594564
Fe2.scf :NTO001: TOTAL CHARGE IN SPHERE 1 = 23.4235635
Fe1.scf :CTO001: TOTAL CHARGE IN SPHERE 1 = 23.4594584
Fe2.scf :CTO001: TOTAL CHARGE IN SPHERE 1 = 23.4585610
Fe1.scf :DIS : CHARGE DISTANCE ( 0.0000025 for atom 1 spin 1)
0.0000025
Fe2.scf :DIS : CHARGE DISTANCE ( 0.0397309 for atom 1 spin 1)
0.0397309
Fe1.scf :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99451
1.00021
Fe2.scf :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99459
1.00021
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.
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.
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.
Sincerely yours,
S. Jalali
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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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