Dear Prof. Blaha, <br><br>How we can get the modified file? Will you update the file after modification in the download section of the site ? <br><br><div class="gmail_quote">On Tue, Jun 5, 2012 at 3:56 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">You are absolutely right. $SCRATCH is not used consistently in x_lapw and opticpara<br>
<br>
I'll add ${scratch} in front of all $case.symmat_$i$updn lines (and similar for other files)<br>
in opticpara_lapw.<br>
<br>
<br>
<br>
Am 05.06.2012 15:23, schrieb Gavin Abo:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and Wien2k Developers,<br>
<br>
In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011), should ${scratch} be added in front of $case.symmat_$i$updn, $case.mommat_$i$updn, $case.mat_diag_$i$updn, and<br>
$case.mme_$i$updn?<br>
<br>
For example, ${scratch} seems to be given in the def file template of line 807. The def file seems to be adjusted for parallel execution in line 154. Then, later ${scratch} may be<br>
missing when it goes to concatenate the parallel files (lines 271-289).<br>
<br>
$WIENROOT/x_lapw<br>
<br>
line 807:<br>
3, '${scratch}$file.symmat$updn' , 'UNKNOWN', 'FORMATTED', 0<br>
<br>
$WIENROOT/opticpara_lapw<br>
<br>
line 154:<br>
s/symmat/&_$i/w .mist<br>
<br>
lines 271-289:<br>
set i = 1<br>
while ($i <= $maxproc)<br>
if ( $i == 1 ) then<br>
cat $case.symmat_$i$updn >> $case.symmat$updn<br>
cat $case.mommat_$i$updn >> $case.mommat$updn<br>
cat $case.mat_diag_$i$updn >> $case.mat_diag$updn<br>
cat $case.mme_$i$updn >> $case.mme$updn<br>
else<br>
tail -n +2 $case.symmat_$i$updn >> $case.symmat$updn<br>
tail -n +2 $case.mommat_$i$updn >> $case.mommat$updn<br>
tail -n +2 $case.mat_diag_$i$updn >> $case.mat_diag$updn<br>
tail -n +2 $case.mme_$i$updn >> $case.mme$updn<br>
endif<br>
rm $case.symmat_$i$updn<br>
rm $case.mommat_$i$updn<br>
rm $case.mat_diag_$i$updn<br>
rm $case.mme_$i$updn<br>
@ i ++<br>
end<br>
<br>
On 6/5/2012 5:11 AM, soumyajyoti haldar wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and Wien2k Users<br>
<br>
I am also getting similar result. What may be the cause ?<br>
<br></div></div><div class="im">
On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour <<a href="mailto:shsolimanpour@gmail.com" target="_blank">shsolimanpour@gmail.com</a> <mailto:<a href="mailto:shsolimanpour@gmail.com" target="_blank">shsolimanpour@gmail.<u></u>com</a>>> wrote:<br>
<br>
Dear P.Blaha and Wien2k Users,<br>
i want to calculate the optical properties using Wien2k_11.<br>
everything is ok, but when i execute 'x optic' commend, the following error has occurred:<br>
cat: BaSn.875Mn.symmat_1up: No such file or directory<br>
cat: BaSn.875Mn.mommat_1up: No such file or directory<br>
cat: BaSn.875Mn.mat_diag_1up: No such file or directory<br>
cat: BaSn.875Mn.mme_1up: No such file or directory<br>
rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory .<br>
I'll appreciate it if you could assist me in this regrad and reply my email.<br>
<br>
Regards<br>
Shahram<br>
<br>
--<br>
تا کجا می برد این نقش به دیوار مرا ؟<br>
تا بدان جا که فرو می ماند<br>
چشم از دیدن و لب نیز ز گفتار مرا<br></div>
/$h@hr@m <mailto:$h@hr@m>/<br>
<br>
<br>
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--<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>
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<br>
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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>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------</font></span><div class="HOEnZb"><div class="h5"><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>