Dear Dr. Peter Blaha Sir,<div><br></div><div> As you have told we have tried the part of the calculations:</div><div> x lapw1 -c -up</div><div> x lapw1 -c -dn</div>
<div>.....there is no error, then</div><div> x lapw2 -c -qtl -up</div><div> x lapw2 -c -qtl -dn</div><div>......again there is no error. Then we went to DOS calculation....there the 1st step is x lapw2 -c -qtl -up & we have face no errors...but we have done the same thing for the spin down case x lapw2 -c -qtl -dn there was an error!!!.....the error is as follows::</div>
<div><br></div><div> Commandline: x lapw2 -dn -qtl -c</div>
<p class="MsoNormal">Program input is: "" </p>
<p class="MsoNormal">/usr/local/Wien2K/lapw2c:
/opt/intel/mkl/<a href="http://10.2.1.017/lib/em64t/libiomp5.so">10.2.1.017/lib/em64t/libiomp5.so</a>: no version information
available (required by /usr/local/Wien2K/lapw2c)</p>
<p class="MsoNormal">forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn</p>
<p class="MsoNormal">Image<span style="mso-spacerun:yes">
</span>PC<span style="mso-spacerun:yes"> </span>Routine<span style="mso-spacerun:yes"> </span>Line<span style="mso-spacerun:yes"> </span>Source<span style="mso-spacerun:yes"> </span></p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>00000000005121ED<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>0000000000510CF5<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>00000000004BCC89<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000047970D<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>0000000000478F5A<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes">
</span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000049330A<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000046B1DF<span style="mso-spacerun:yes"> </span>read_vec_<span style="mso-spacerun:yes"> </span>153<span style="mso-spacerun:yes"> </span>read_vec_tmp_.F</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000044A324<span style="mso-spacerun:yes"> </span>l2main_<span style="mso-spacerun:yes"> </span>508<span style="mso-spacerun:yes"> </span>l2main_tmp_.F</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000045CF4E<span style="mso-spacerun:yes"> </span>MAIN__<span style="mso-spacerun:yes"> </span>543<span style="mso-spacerun:yes"> </span>lapw2_tmp_.F</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes">
</span>000000000040359C<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">libc.so.6<span style="mso-spacerun:yes">
</span>0000003343E1EA4D<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">lapw2c<span style="mso-spacerun:yes"> </span>0000000000403499<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown<span style="mso-spacerun:yes"> </span>Unknown</p>
<p class="MsoNormal">9.000u 1.032s 0:03.35 299.4%<span style="mso-tab-count:1"> </span>0+0k
0+11752io 0pf+0w</p>
<p class="MsoNormal">error: command<span style="mso-spacerun:yes">
</span>/usr/local/Wien2K/lapw2c dnlapw2.def<span style="mso-spacerun:yes">
</span>failed</p><p class="MsoNormal"><br></p><p class="MsoNormal">Sir these we have obtained by following your advice. Looking forward to you.</p><p class="MsoNormal"><br></p><p class="MsoNormal">with best regards,</p><p class="MsoNormal">
Shamik Chakrabarti</p><div> <br><br><div class="gmail_quote">On Sun, Jun 5, 2011 at 11:32 AM, 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;">Did you try to repeat part of the calculations ?<br>
<br>
x lapw1 -up<br>
x lapw1 -dn<br>
<br>
x lapw2 -up -qtl<br>
x lapw2 -dn -qtl<br>
<br>
Am 05.06.2011 06:56, schrieb shamik chakrabarti:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear wien2k users,<br>
We have written about this problem before. We are still facing the error. Any help in this regard will be very helpful for us.<br>
<br>
We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message::<br>
<br></div>
/usr/local/Wien2K/lapw2c: /opt/intel/mkl/<a href="http://10.2.1.017/lib/em64t/libiomp5.so" target="_blank">10.2.1.017/lib/em64t/libiomp5.so</a> <<a href="http://10.2.1.15/lib/em64t/libiomp5.so" target="_blank">http://10.2.1.15/lib/em64t/libiomp5.so</a>>: no version information available (required by<div>
<div></div><div class="h5"><br>
/usr/local/Wien2K/lapw2c)<br>
forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup<br>
Image PC Routine Line Source<br>
lapw2c 00000000005121ED Unknown Unknown Unknown<br>
lapw2c 0000000000510CF5 Unknown Unknown Unknown<br>
lapw2c 00000000004BCC89 Unknown Unknown Unknown<br>
lapw2c 000000000047970D Unknown Unknown Unknown<br>
lapw2c 0000000000478F5A Unknown Unknown Unknown<br>
lapw2c 0000000000494377 Unknown Unknown Unknown<br>
lapw2c 000000000049205A Unknown Unknown Unknown<br>
lapw2c 000000000046B112 read_vec_ 152 read_vec_tmp_.F<br>
lapw2c 000000000044A324 l2main_ 508 l2main_tmp_.F<br>
lapw2c 000000000045CF4E MAIN__ 543 lapw2_tmp_.F<br>
lapw2c 000000000040359C Unknown Unknown Unknown<br>
libc.so.6 0000003343E1EA4D Unknown Unknown Unknown<br>
lapw2c 0000000000403499 Unknown Unknown Unknown<br>
0.238u 0.186s 0:00.39 105.1% 0+0k 0+4288io 0pf+0w<br>
error: command /usr/local/Wien2K/lapw2c uplapw2.def failed<br>
<br>
Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard<br>
will be very helpful for us. Thank you in advance.<br>
<br>
with regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Research Scholar<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
<br></div></div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote>
<br>
-- <br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
-----------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
</div>