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<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html</a><br>
<br>
On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:<br>
</div>
<blockquote
cite="mid:CAJhMXPBqGxm4khACodRBPVthL61X3Tz5XfeW5CwFZiaU5utYmg@mail.gmail.com"
type="cite">
<div class="gmail_quote">Dear wien2k Developers, users and Prof.
Blaha,<br>
<br>
I have one following questions / problems <br>
<br>
I am trying to do a test calculation of magneto-optic kerr
effect with Fe. <br>
I am using latest wien2k version compiled with intel
composer-2011.3.174<br>
I am using following chain of commands witk k-point parallel
option <br>
<br>
1. runsp_lapw -p -i 100 -ec 0.000001 -cc 0.001 -NI<br>
2. save_lapw <br>
3. initso_lapw<br>
4. runsp_lapw -p -so -dm -i 100 -ec 0.000001 -cc 0.001 -NI<br>
5. Edit case.in2c file to change TOT to FERMI<br>
6. runsp_lapw -p -so -s lapw1 -e lcore<br>
7. x opticc -p -so -up<br>
8. x joint -p -up<br>
<br>
Everything runs perfectly upto command 7. but when I run x joint
-p -up <br>
then I got the following error <br>
<br>
'JOINT' - can't open unit:
23 <br>
'JOINT' - filename:
Fe.symmat1up <br>
'JOINT' - status: OLD form: FORMATTED <br>
<br>
After successful completion of 7th command I have only following
file with symmat<br>
<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:shaldar@pc-194-149:~/WIEN2k/Fe.error$">shaldar@pc-194-149:~/WIEN2k/Fe.error$</a> ls Fe.symmat*<br>
Fe.symmat_11up Fe.symmat_21up Fe.symmat_31up
Fe.symmat_41up Fe.symmat_51up Fe.symmat_61up
Fe.symmatup<br>
Fe.symmat_12up Fe.symmat_22up Fe.symmat_32up
Fe.symmat_42up Fe.symmat_52up Fe.symmat_62up<br>
<br>
I am using following .machine file <br>
<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
granularity:1<br>
extrafine:1<br>
<br>
I am attaching the struct file I used to start the calculation
from step 1. <br>
If anyone can help where I am doing wrong then it will be
helpful. <br>
<br>
thanks and regards <br>
<span class="HOEnZb"></span><br>
</div>
<br>
-- <br>
Soumyajyoti Haldar, PhD Student<br>
<br>
Department of Physics and Astronomy, Materials Theory<br>
Ångström Laboratory, Office Å13235 | Uppsala University<br>
Box 516, SE-75120, Uppsala, SWEDEN<br>
<br>
Phone: (+46) 18 471 5860<br>
Mobile: (+46) 070 0399 394<br>
<a moz-do-not-send="true"
href="http://www.physics.uu.se/en/page/soumyajyoti-haldar"
target="_blank">http://www.physics.uu.se/en/page/soumyajyoti-haldar</a><br>
<br>
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