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<div class="moz-cite-prefix">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 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>
</div>
<blockquote cite="mid:4FF1E900.9060305@crimson.ua.edu" type="cite">
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<div class="moz-cite-prefix">Try applying the fixed <span
style="font-size:12.0pt;font-family:"Times New
Roman","serif";
mso-fareast-font-family:"Times New
Roman";mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">"opticpara_lapw</span>
<meta name="ProgId" content="Word.Document">
<meta name="Generator" content="Microsoft Word 14">
<meta name="Originator" content="Microsoft Word 14">
<link rel="File-List"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
<link rel="themeData"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
<link rel="colorSchemeMapping"
href="file:///C:%5CUsers%5CGAVINA%7E1%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
<style>
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/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{mso-style-unhide:no;
mso-style-qformat:yes;
mso-style-parent:"";
margin:0in;
margin-bottom:.0001pt;
mso-pagination:widow-orphan;
font-size:12.0pt;
font-family:"Times New Roman","serif";
mso-fareast-font-family:"Times New Roman";}
.MsoChpDefault
{mso-style-type:export-only;
mso-default-props:yes;
font-size:10.0pt;
mso-ansi-font-size:10.0pt;
mso-bidi-font-size:10.0pt;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;
mso-header-margin:.5in;
mso-footer-margin:.5in;
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div.WordSection1
{page:WordSection1;}
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</style>" file at:<br>
<br>
<a moz-do-not-send="true" 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 moz-do-not-send="true" class="moz-txt-link-abbreviated"
href="mailto:shaldar@pc-194-149:%7E/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>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</pre>
</blockquote>
<br>
<br>
</blockquote>
<br>
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