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>
<pre>> stop error
<b>error: command /misc/home/ghimire/wien2k/lapwso lapwso.def failed</b>
> lapwso -up -c (16:09:52) 0.003u 0.005s 0:00.01 0.0% 0+0k 416+0io 0pf+0w
> lapw1 -c -dn (16:09:47) 4.128u 0.409s 0:04.80 94.1% 0+0k 904+0io 0pf+0w
> lapw1 -c -up (16:09:42) 4.135u 0.399s 0:04.68 96.5% 0+0k 904+0io 0pf+0w
> lapw0 (16:09:37) 5.108u 0.080s 0:05.22 99.2% 0+0k 8+0io 0pf+0w
cycle 1 (Wed Feb 22 16:09:37 JST 2012) (40/99 to go)
start (Wed Feb 22 16:09:37 JST 2012) with lapw0 (40/99 to go)
on igui with PID 12366
Calculating nimnsb in /misc/home/ghimire/Calculations/nimnsb
</pre>Best regards<br>M. P. ghimire<br><br><div class="gmail_quote">On Wed, Feb 22, 2012 at 3:41 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">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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br>
error: command /misc/home/ghimire/wien2k/<u></u>lapwso lapwso.def failed<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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>
</blockquote>
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>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapw0 (13:47:38) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !<br>
</blockquote>
<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>
Calculating nimnsb in /misc/home/ghimire/<u></u>Calculations/nimnsb<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></div>
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</blockquote>
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
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</blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>