<div dir="ltr">Sir,<div><br></div><div> I have not found any error message either in case.scforb or case.outputorb file.....also there is no non-empty error file....however after executing x orb -up in the command line the following error appears:</div>
<div><br></div><div> forrtl: severe (24): end-of-file during read, unit 9, file /root/Desktop/Wien_Computations/case/case.dmatdn</div><div>Image PC Routine Line Source </div>
<div>orb 000000000043B379 Unknown Unknown Unknown</div><div>orb 000000000040BC13 init_ 294 init.f</div><div>orb 00000000004037B1 MAIN__ 103 main.f</div>
<div>orb 0000000000402F26 Unknown Unknown Unknown</div><div>libc.so.6 000000349521ECDD Unknown Unknown Unknown</div><div>orb 0000000000402E19 Unknown Unknown Unknown</div>
<div>0.015u 0.001s 0:00.01 100.0%<span class="" style="white-space:pre"> </span>0+0k 0+32io 0pf+0w</div><div>error: command /usr/local/WIEN2k/orb uporb.def failed</div><div><br></div><div>What could be the problem?...looking forward to your suggestions & guidelines.</div>
<div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 10, 2014 at 1:35 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">I don't think that non-collinear magnetism is very important for your structure optimization.<br>
<br>
Most likely there is either a problem with your computer (NFS,...) or the calculation has diverged (happens very rarely with the new mixer.<br>
<br>
You need to check yourself for more hints of the problem. Just:<br>
<br>
> error in vorb....uporb.def failed<br>
<br>
is not informative and nobody can really help.<br>
<br>
any non-empty error files ?<br>
<br>
any message in the scfX or outputX file, where X is the program name where the failure occures (scforbup)<br>
<br>
repeat at the command line the step which failed.<br>
<br>
Probably: x orb -up<br>
<br>
What is the message ?<div><div class="h5"><br>
<br>
On 04/10/2014 06:43 AM, shamik chakrabarti 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 wien2k users,<br>
<br>
We are doing a simulation study of a spinel ferrite having 56<br>
atoms/cell. This ferrite exhibit non-colinear magnetism. However, as a<br>
first approximation we have simulated it in usual version of wien2k with<br>
colinear magnetism.<br>
<br>
Our study showed, that even without structural optimization calculated<br>
Li extraction voltage (obtained from change in total energy due to Li<br>
extraction) matches very well with experimental value.<br>
<br>
We have done the above calculation with GGA+U approach and it has run<br>
without any trouble.<br>
<br>
However, for further accuracy we have first optimize its lattice<br>
parameters and then atomic coordinates. Optimization of atomic<br>
coordinates showed significant changes in the structure. That optimized<br>
structure was further used for voltage and DOS calculation with same<br>
GGA+U approach.<br>
<br>
This time, after few iterations it showed,<br>
<br>
error in vorb....uporb.def failed (we are using same U value here also<br>
as was done earlier)<br>
<br>
Do you think that this error might be correlleted with wrong structural<br>
model or is associated with some other technical problem?<br>
<br>
Of course we are simulating a non collinear magnetic syetem in a<br>
collinear code, but it has run smoothly before structural optimization<br>
and has given very accurate Li extraction voltage.<br>
<br>
So, it may happen that structural optimization without considering<br>
non-colinear magnetism may have eventually has led to a "very wrong"<br>
structure...which is even further away than the actual one. Is it?<br>
<br>
Looking forward to your valuable suggestions.<br>
<br>
with regards,<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<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>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA
</div>