Dear Dr. Matteo,<div><br></div><div>The primitive cell has 26 atoms with 3 different types. The pos and <a href="http://resp_mat.in">resp_mat.in</a> files are shown below:</div><div><br></div><div><div>5.6087 10.79 0.0</div>
<div>5.6087 -10.79 0.0</div><div>0.0 0.0 15.570873</div><div>0 0 0 1</div><div>0.5 0.5 0.5 -1</div><div>0.12286329 0.378190177 0.749934361 1</div><div>0.87713671 0.621809823 0.250065639 1</div>
<div>0.377137388 0.121809201 0.249932658 -1</div><div>0.622862612 0.878190799 0.750067342 -1</div><div>0.373618754 0.623612138 0.11586798 0</div><div>0.126381501 0.876388862 0.615868582 0</div>
<div>0.626381246 0.376387862 0.88413202 0</div><div>0.873618499 0.123611138 0.384131418 0</div><div>0.241839036 0.756304999 0.223613779 0</div><div>0.258160617 0.74369391 0.723611944 0</div>
<div>0.758160964 0.243695001 0.776386221 0</div><div>0.741839383 0.25630609 0.276388056 0</div><div>-0.000998332 1.000227439 0.243205274 0</div><div>0.500997862 0.499772508 0.743208489 0</div>
<div>1.000998332 -0.000227439 0.756794726 0</div><div>0.499002138 0.500227492 0.256791511 0</div><div>0.381099639 0.150692971 0.006796703 0</div><div>0.118898786 0.349304325 0.506798051 0</div>
<div>0.149581603 0.378555571 0.991989919 0</div><div>0.350419534 0.121445697 0.491991443 0</div><div>0.618900361 0.849307029 0.993205297 0</div><div>0.881101214 0.650695675 0.493203949 0</div>
<div>0.850418397 0.621444429 0.008012081 0</div><div>0.649580466 0.878554303 0.508010557 0</div><div><br></div><div><a href="http://resp_mat.in">resp_mat.in</a> :</div><div><div> &input_mat</div>
<div> ntyp = 3</div><div> na(1) = 6</div><div> na(2) = 4</div><div> na(3) = 16</div><div> nalfa = 5</div><div> magn=.true.</div><div> filepos = 'pos'</div><div> back = 'no'</div><div> filednda = 'file_afm'</div>
<div> n1 = 2</div><div> n2 = 2</div><div> n3 = 2</div><div> &end</div></div><div><br></div><div><br></div><br><div class="gmail_quote">On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Peng,<br>
<br>
can you provide info about your system? maybe it is larger than the<br>
maximum size allowed by r.x?<br>
<br>
Matteo<br>
<div><div class="h5"><br>
On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen <<a href="mailto:pchen@ion.chem.utk.edu">pchen@ion.chem.utk.edu</a>> wrote:<br>
> Dear All,<br>
><br>
> There are some errors when I run r.x to calculate the U. I used Espresso-5.0<br>
> and follow the steps in LSDA+U example. I am not sure what could be wrong.<br>
> And if you need other input/output, please let me know.<br>
><br>
> Image PC Routine Line Source<br>
> r.x 0822DACC Unknown Unknown Unknown<br>
> r.x 0822C265 Unknown Unknown Unknown<br>
> r.x 082071FA Unknown Unknown Unknown<br>
> r.x 081DDFDA Unknown Unknown Unknown<br>
> r.x 081FA33B Unknown Unknown Unknown<br>
> r.x 081F9C5C Unknown Unknown Unknown<br>
> r.x 0804E38F Unknown Unknown Unknown<br>
> r.x 0804824A Unknown Unknown Unknown<br>
> r.x 0823805D Unknown Unknown Unknown<br>
> r.x 08048131 Unknown Unknown Unknown<br>
> forrtl: severe (8): internal consistency check failure, file<br>
> ./src/libfor/for_wseq_lis.c, line 635<br>
> Image PC Routine Line Source<br>
> r.x 0822DACC Unknown Unknown Unknown<br>
> r.x 0822C265 Unknown Unknown Unknown<br>
> r.x 082071FA Unknown Unknown Unknown<br>
> r.x 081DD664 Unknown Unknown Unknown<br>
> r.x 081F9AF7 Unknown Unknown Unknown<br>
> r.x 0804E38F Unknown Unknown Unknown<br>
> r.x 0804824A Unknown Unknown Unknown<br>
> r.x 0823805D Unknown Unknown Unknown<br>
> r.x 08048131 Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> r.x 0804DAED Unknown Unknown Unknown<br>
> r.x 0804824A Unknown Unknown Unknown<br>
> r.x 0823805D Unknown Unknown Unknown<br>
> r.x 08048131 Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> r.x 08253657 Unknown Unknown Unknown<br>
> r.x 081F4087 Unknown Unknown Unknown<br>
> r.x 081DCDB7 Unknown Unknown Unknown<br>
> r.x 081DF354 Unknown Unknown Unknown<br>
> r.x 081DD672 Unknown Unknown Unknown<br>
> r.x 081DF5E8 Unknown Unknown Unknown<br>
> Unknown FFFFE600 Unknown Unknown Unknown<br>
> r.x 0804824A Unknown Unknown Unknown<br>
> r.x 0823805D Unknown Unknown Unknown<br>
> r.x 08048131 Unknown Unknown Unknown<br>
><br>
><br>
> --<br>
> Best Regards.<br>
> Peng<br>
><br>
</div></div>> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Matteo Cococcioni<br>
Department of Chemical Engineering and Materials Science,<br>
University of Minnesota<br>
421 Washington Av. SE<br>
Minneapolis, MN 55455<br>
Tel. <a href="tel:%2B1%20612%20624%209056" value="+16126249056">+1 612 624 9056</a> Fax <a href="tel:%2B1%20612%20626%207246" value="+16126267246">+1 612 626 7246</a><br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br> Best Regards.<br> Peng <br>
</div>