Dear Prof. Blaha, <br><br>thanks for the reply. When can we expect to download the new version of the code ? <br><br>regards <br><br>/Soumyajyoti<br><br><div class="gmail_quote">On Mon, Jul 16, 2012 at 12:33 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 problem is in x_lapw<br>
<br>
in the section joint:<br>
<br>
the definition of unit 23 and 24 should have an "UNKNOWN" instead of "OLD"<br>
<br>
23,'${scratch}$file.symmat1$<u></u>updn' , 'UNKNOWN','FORMATTED', 0<br>
24,'${scratch}$file.symmat2$<u></u>updn' , 'UNKNOWN','FORMATTED', 0<br>
<br>
The new version will have fixed this.<br>
<br>
<br>
Am 02.07.2012 22:28, schrieb Gavin Abo:<div class="HOEnZb"><div class="h5"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I think there is possibly a bug in SRC_joint that tries to open "Fe.symmat1up", which seems to only be created by optic if xcmd = 1. Probably, the code has to be modified to<br>
create a blank file in SRC_optic or a condition to prevent the open may need to be added for when xcmd = 0.<br>
<br>
Developers, can you please look into it?<br>
<br>
You could create a blank "Fe.symmat1up" and rerun x joint for the time being.<br>
<br>
On 7/2/2012 12:31 PM, Gavin Abo wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Try applying the fixed "opticpara_lapw " file at:<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>June/017036.html</a><br>
<br>
On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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>
shaldar@pc-194-149:~/WIEN2k/<u></u>Fe.error$ 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>
<br>
<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: <a href="tel:%28%2B46%29%2018%20471%205860" value="+46184715860" target="_blank">(+46) 18 471 5860</a><br>
Mobile: <a href="tel:%28%2B46%29%20070%200399%20394" value="+46700399394" target="_blank">(+46) 070 0399 394</a><br>
<a href="http://www.physics.uu.se/en/page/soumyajyoti-haldar" target="_blank">http://www.physics.uu.se/en/<u></u>page/soumyajyoti-haldar</a><br>
<br>
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</blockquote>
<br></div></div><span class="HOEnZb"><font color="#888888">
-- <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>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 href="http://www.physics.uu.se/en/page/soumyajyoti-haldar" target="_blank">http://www.physics.uu.se/en/page/soumyajyoti-haldar</a><br>