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<p class=MsoNormal>Dear all,<o:p></o:p></p>
<p class=MsoNormal>Recently, I reported the following problem concerning the
MBJ potential on our manipulated carbon-based compound:<o:p></o:p></p>
<p class=MsoNormal><a
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013921.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013921.html</a><o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>The problem is now fixed. Here, I would/should first report
that the problem was not due to the corrected BRJ subroutine. The BRJ
subroutine indeed does its job properly for low charge density in the interstitial
region.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Although the source of the problem was not directly related
to the WIEN2k code, it may be useful to be reported here.<o:p></o:p></p>
<p class=MsoNormal>The story is as follows:<o:p></o:p></p>
<p class=MsoNormal>We installed the v10.1 of the WIEN2k code including the new
corrected brj.f using l_cprof_p_11.1.072.tgz and its MKL therein, 10.2.5.035
, on two PC’s-- PC1 under FC10 with 4 cores and 8 GB and PC2 under FC12
with 2 cores and 2 GB RAM memories. We would run two carbon based cases,case1
and case2 , with low charge density in their interstitial regions. The number
of nonequivalent atoms of the case1 is much larger than that of case2. The number
of symmetry operations of case1 is much less than that of case2. The PC2 could not
handle the heavy case1, but the light case2. The heavy case1 could be handled
under more powerful PC1.<o:p></o:p></p>
<p class=MsoNormal>We performed both of the regular GGA and MBJ calculations for
case2 using PC2 successfully—thanks to Peter and Martin.<o:p></o:p></p>
<p class=MsoNormal>We performed the regular GGA for case1 using PC1 successfully.
However, lapw2 problem occurred for the case1 during MBJ calculations. Here, we
reported the problem (see the above link), as we thought that it may be due to
the MBJ subroutine.<o:p></o:p></p>
<p class=MsoNormal>We then tried to repeat the successful MBJ calculations of
the case2 using PC1. Surprisingly, the MBJ calculations for the successful case2
stopped with similar error under PC1. Therefore, at this step we concluded that
the problem may be due to the FC10 of the PC1 compared to the FC12 of the
PC2. We then installed FC12 on another new hard disk under PC1 as well, and
repeated installation of WIEN2k exactly similar to our last installation. We tested
some simple cases under the new hard disk on PC1 with FC12 successfully. We
then ran the MBJ for the case1 under new setup of the PC1. We encountered error
in lapw1 (simply error in parallel). We also observed the speed of calculations
are increased by factor 3—three times slower. We then changed the hard
disk. We put the hard disk of PC2 with its FC12 and WIEN2k installed on
it on PC1. We turned on the PC1 by the hard disk of PC2. Now PC1 is up under
FC12. We ran a simple test. We found segmentation fault error. We then under
the new CPU recompiled once more the WIEN2k code on PC1. Then we could run successfully
simple cases without further attempts. <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>At this stage we ran our heavy case1 under FC12 on PC1 using
the hard disk of PC2. Surprisingly, it works fine and the case is running smoothly
with no jump in :DIS or :FER.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Some strange problems that we cannot explain it.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Why FC10 cannot run the MBJ for our case, but can run the
regular GGA for our case and the MBJ for other simple cases?<o:p></o:p></p>
<p class=MsoNormal>Why a hard disk with FC12 cannot run MBJ for our case, but can
run the MBJ for other simple cases?<o:p></o:p></p>
<p class=MsoNormal>Why changing the hard disk with FC12 can fix the problem?<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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