<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>I checked again thoroughly and I found that the enhanced SOC with parallel calculation was performed in my intention.</div><div><br></div><div>Thanks a lot.</div><div><br>
</div><div>Best regards,</div><div>Chang-Jong Kang</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jul 11, 2013 at 5:52 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The message makes no sense. The only difference between parallel and non-parallel version is that the k-list is splitted and the output files have an index like<br>
<br>
case.outputso_1, ...<br>
<br>
For sure the same executable is used and in the scf file you should obtain different results.<div><div class="h5"><br>
<br>
On 07/11/2013 10:13 AM, Chang-Jong Kang wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and Wien2k users,<br>
<br>
Hello, I would like to enhance the strength of the spin-orbit coupling<br>
(SOC) in the particular orbital of the particular atom.<br>
<br>
For example, two time enhanced SOC in d-orbitals of 7th to 12th atoms is<br>
wanted.<br>
<br>
I slight modified the "hsocalc.f" source file located in the SRC_lapwso<br>
directory as follows:<br>
<br>
================== hsocalc.f<br>
==============================<u></u>=========================<br>
DO ITY = 1,nat !!! line # 139<br>
write(*,*) "CJK,ity",ity !!! CJK modified<br>
lfirst=lfirst+mult(ity-1)<br>
if (.not.lso(ity)) cycle<br>
DO INA = 1,mult(ITY)<br>
INDJ=lfirst+ina-1<br>
DO L = 1,LABC<br>
DO MF = -L,L<br>
!!----------------------- CJK<br>
modified----------------------<u></u>------------------------------<u></u>--<br>
<br>
!!----------------------------<u></u>------------------------------<u></u>------------------------------<u></u>---------<br>
if((ITY.ge.7).and.(ITY.le.12)) then<br>
if(L.eq.2) then<br>
write(6,*)<br>
write(6,*) "ITY = ", ITY<br>
write(6,*) "L = ", L<br>
write(6,*) "enhanced SOC"<br>
write(6,*)<br>
lambda_mod=2.0<br>
else<br>
lambda_mod=1.0<br>
endif<br>
endif<br>
!!----------------------- CJK<br>
modified----------------------<u></u>------------------------------<u></u>--<br>
<br>
!!----------------------------<u></u>------------------------------<u></u>------------------------------<u></u>---------<br>
ILMF = L*L +L +MF +1<br>
DO l_mat2=1,mrf(l,ity)<br>
index=index+1<br>
<br>
hso=hso+dconjg(abcdlm(l_mat2,<u></u>ilmf,indj,ief,isu))*lambda_<u></u>mod*&<br>
!!! CJK modified<br>
t(index,isf,ibi)<br>
ENDDO<br>
ENDDO<br>
ENDDO<br>
ENDDO<br>
==============================<u></u>==============================<u></u>===================<br>
<br>
The problem is,<br>
<br>
When I ran the modified one with "run -orb -so", the CJK characters were<br>
printed and obtained results were reasonable.<br>
However, when I ran it with "run -orb -so -p", the CJK characters were<br>
not printed and the results was exactly same as one which was the normal<br>
strength of the SOC.<br>
<br>
This problem might be related to the parallel option.<br>
I modified also the WIENROOT and PATH in .bashrc, but the situation was<br>
not improved.<br>
<br>
How can I fix the problem?<br>
<br>
Any suggestions and comments are appreciated.<br>
<br>
<br>
Best regards,<br>
Chang-Jong Kang<br>
<br>
<br></div></div>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</blockquote></div><br></div>