<div dir="ltr">Sir,<div><br></div><div> I have checked case.dmatup and case.dmatdn.....case.dmatup is written while case.dmatdn empty....<b>& also case.dmatdn_old is also empty as the problem occured at the first iteration when we restarted the calculation after a crash.....however the calculation was restarted as that crash occur at the last step of previous scf cycle.....</b></div>
<div><br></div><div>eventually...I have run x lapdwm -dn -c...although it takes a minute to complete....still we find that case.dmatdn file is empty!!...</div><div><br></div><div>Looking forward to your precious suggestions...</div>
<div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 11, 2014 at 11:09 AM, 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">So please: "read the message".<br>
<br>
It says that "end-of-file" is reached on case.dmatdn<br>
<br>
This means that this file is ether missing or incomplete.<br>
<br>
ls -alsrt *dmat*<br>
<br>
gives you a list of all dmat-files including size and the date when<br>
it was created.<br>
Compare case.dmatdn with dmatup.<br>
These 2 files should have same sizes and creation date.<br>
Look with an editor into these 2 files and compare.<br>
<br>
Most likely the problem is at some earlier stage (previous iteration) of<br>
your scf-cycle. Maybe the lapw2/lapwdm -dn step failed in the previous<br>
iteration,..... ???<br>
<br>
Eventually try:<br>
<br>
rm *.bro*<br>
cp case.dmatup_old case.dmatup<br>
cp case.dmatdn_old case.dmatdn<br>
x orb -up # ? is it working now ?<br>
<br>
If yes, continue with your runsp ... job<br>
<br>
Am 10.04.2014 12:33, schrieb shamik chakrabarti:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Sir,<br>
<br>
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<br>
command line the following error appears:<br>
<br>
forrtl: severe (24): end-of-file during read, unit 9, file /root/Desktop/Wien_<u></u>Computations/case/case.dmatdn<br>
Image PC Routine Line Source<br>
orb 000000000043B379 Unknown Unknown Unknown<br>
orb 000000000040BC13 init_ 294 init.f<br>
orb 00000000004037B1 MAIN__ 103 main.f<br>
orb 0000000000402F26 Unknown Unknown Unknown<br>
libc.so.6 000000349521ECDD Unknown Unknown Unknown<br>
orb 0000000000402E19 Unknown Unknown Unknown<br></div>
0.015u 0.001s 0:00.01 100.0%0+0k 0+32io 0pf+0w<div class=""><br>
error: command /usr/local/WIEN2k/orb uporb.def failed<br>
<br>
What could be the problem?...looking forward to your suggestions & guidelines.<br>
<br>
with regards,<br>
<br>
<br></div><div><div class="h5">
On Thu, Apr 10, 2014 at 1:35 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
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 ?<br>
<br>
<br>
On 04/10/2014 06:43 AM, shamik chakrabarti wrote:<br>
<br>
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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------------------------------<u></u>__----------------------------<u></u>--__--------------<div class=""><br>
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<br>
<br>
<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 class="">
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
------------------------------<u></u>-----------<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>
------------------------------<u></u>-----------</font></span><div class="HOEnZb"><div class="h5"><br>
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</div></div></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>