Dear Peter Blaha,<br> Many many thanks for your views with regard to spin-orbit coupling in magnetic materials. I am successful in running the program.<br>Regards<br><br><div class="gmail_quote">On Wed, Feb 22, 2012 at 4:27 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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">As you can see, the original error is no longer present. So the original issue was<br>
solved.<br>
Now you have an error in the lapwso step. Nobody can help you, since you do not<br>
send anything else the "lapwso failed".<br>
<br>
My guess: your case.inso file is wrong.<br>
<br>
<br>
Am 22.02.2012 08:13, schrieb Madhav Ghimire:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Prof. Blaha,<br>
As suggested by you to run dstart and start over again, I did it but still the same error persists with slight change in NULL Matrix not observed in the current case.<br>
The error in the dayfile is as follows. Can you please resolve this issue.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br></div>
*error: command /misc/home/ghimire/wien2k/<u></u>lapwso lapwso.def failed*<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapwso -up -c (16:09:52) 0.003u 0.005s 0:00.01 0.0% 0+0k 416+0io 0pf+0w<br>
lapw1 -c -dn (16:09:47) 4.128u 0.409s 0:04.80 94.1% 0+0k 904+0io 0pf+0w<br>
lapw1 -c -up (16:09:42) 4.135u 0.399s 0:04.68 96.5% 0+0k 904+0io 0pf+0w<br>
lapw0 (16:09:37) 5.108u 0.080s 0:05.22 99.2% 0+0k 8+0io 0pf+0w<br>
</blockquote>
<br>
cycle 1 (Wed Feb 22 16:09:37 JST 2012) (40/99 to go)<br>
<br>
start (Wed Feb 22 16:09:37 JST 2012) with lapw0 (40/99 to go)<br>
<br>
on igui with PID 12366<br>
Calculating nimnsb in /misc/home/ghimire/<u></u>Calculations/nimnsb<br>
<br>
<br>
Best regards<br>
M. P. ghimire<br>
<br></div><div class="im">
On Wed, Feb 22, 2012 at 3:41 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
Something happened when initializing spin-orbit.<br>
<br>
I recommend to run dstart and start over again.<br>
<br>
Am 22.02.2012 06:01, schrieb Madhav Ghimire:<br>
<br>
Dear Peter Blaha and wien users,<br>
I am trying to run one magnetic systems which is half-metallic in its ground state. I tried to carryout its DOS and band structures with spin-orbit coupling. After<br>
giving an input to the window of spin-orbit, when I run the scf cycles, it gives me an error as shown below.<br>
<br>
stop error<br>
<br>
<br></div>
error: command /misc/home/ghimire/wien2k/__<u></u>lapwso lapwso.def failed<div class="im"><br>
<br>
lapwso -up -c (13:48:26) 0.011u 0.009s 0:00.07 14.2% 0+0k 3760+0io 13pf+0w<br>
lapw1 -c -dn (13:48:05) 18.433u 1.835s 0:21.03 96.3% 0+0k 720+0io 0pf+0w<br>
lapw1 -c -up (13:47:43) 17.755u 1.883s 0:22.05 89.0% 0+0k 720+0io 0pf+0w<br>
<br>
5.074u 0.075s 0:05.31 96.7% 0+0k 2144+0io 0pf+0w<br>
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
<br>
lapw0 (13:47:38) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
<br>
<br>
cycle 1 (Wed Feb 22 13:47:38 JST 2012) (40/99 to go)<br>
<br>
start (Wed Feb 22 13:47:38 JST 2012) with lapw0 (40/99 to go)<br>
<br>
on igui with PID 5714<br></div>
Calculating nimnsb in /misc/home/ghimire/__<u></u>Calculations/nimnsb<div class="im"><br>
<br>
I hope that the wien users who is performing spin orbit coupling to the systems might have good idea on it. I will be glad if someone can solve my problem.<br>
Best wishes<br>
<br>
--<br>
M. P. Ghimire<br>
NIMS, Japan<br>
<br>
<br>
<br></div>
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--<br>
------------------------------<u></u>__-----------<div class="im"><br>
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Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br></div>
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<br>
<br>
--<br>
M. P. Ghimire<br>
<br>
<br>
<br><div class="im">
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>