<p dir="ltr">Sir,</p>
<p dir="ltr">I have removed case.dmatup & dn...both the files...but this time it get stucked at lapw1 with a message ...<br>
lapw1c uplapw1.def failed with error message in error file "error in lapw1"........</p>
<div class="gmail_quote">On 11 Apr 2014 12:51, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
x lapdwm -dn -c # I hope, these are just typos and you ran the correct command. (lapwdm)<br>
<br>
Again, you have to look into all files/messages created by such a step.<br>
It is impossible that the dmatdn file is empty WITHOUT any informative message.<br>
<br>
Eventually, you do not have case.vectordn anymore (or an scratch,...)<br>
<br>
If you have a case.dmatdn file from a previous saveed case (even at slightly different geometry/volume), use this.<br>
Otherwise you have to rm case.dmatup (so no case.dmatup and dn) and continue with runsp (without this file, the "orb" step should be stepped over).<br>
<br>
<br>
On 04/11/2014 09:07 AM, shamik chakrabarti wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Sir,<br>
<br>
I have checked case.dmatup and case.dmatdn.....case.dmatup is<br>
written while case.dmatdn empty....*& also case.dmatdn_old is also empty<br>
as the problem occured at the first iteration when we restarted the<br>
calculation after a crash.....however the calculation was restarted as<br>
that crash occur at the last step of previous scf cycle.....*<br>
<br>
eventually...I have run x lapdwm -dn -c...although it takes a minute to<br>
complete....still we find that case.dmatdn file is empty!!...<br>
<br>
Looking forward to your precious suggestions...<br>
<br>
with regards,<br>
<br>
<br>
On Fri, Apr 11, 2014 at 11:09 AM, Peter Blaha<br>
<<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>
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>
<br>
Sir,<br>
<br>
I have not found any error message either in case.scforb<br>
or case.outputorb file.....also there is no non-empty error<br>
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<br>
/root/Desktop/Wien___<u></u>Computations/case/case.dmatdn<br>
Image PC Routine Line<br>
Source<br>
orb 000000000043B379 Unknown<br>
Unknown Unknown<br>
orb 000000000040BC13 init_<br>
294 init.f<br>
orb 00000000004037B1 MAIN__<br>
103 main.f<br>
orb 0000000000402F26 Unknown<br>
Unknown Unknown<br>
libc.so.6 000000349521ECDD Unknown<br>
Unknown Unknown<br>
orb 0000000000402E19 Unknown<br>
Unknown Unknown<br>
0.015u 0.001s 0:00.01 100.0%0+0k 0+32io 0pf+0w<br>
<br>
error: command /usr/local/WIEN2k/orb uporb.def failed<br>
<br>
What could be the problem?...looking forward to your suggestions<br>
& guidelines.<br>
<br>
with regards,<br>
<br>
<br>
On Thu, Apr 10, 2014 at 1:35 PM, Peter Blaha<br>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>><br>
<mailto:<a href="mailto:pblaha@theochem." target="_blank">pblaha@theochem.</a>__<a href="http://tuwien.ac.at" target="_blank">tuwi<u></u>en.ac.at</a><br>
<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<br>
important for your structure optimization.<br>
<br>
Most likely there is either a problem with your computer<br>
(NFS,...) or the calculation has diverged (happens very rarely<br>
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<br>
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<br>
ferrite having 56<br>
atoms/cell. This ferrite exhibit non-colinear<br>
magnetism. However, as a<br>
first approximation we have simulated it in usual<br>
version of wien2k with<br>
colinear magnetism.<br>
<br>
Our study showed, that even without structural<br>
optimization calculated<br>
Li extraction voltage (obtained from change in total<br>
energy due to Li<br>
extraction) matches very well with experimental value.<br>
<br>
We have done the above calculation with GGA+U approach<br>
and it has run<br>
without any trouble.<br>
<br>
However, for further accuracy we have first optimize<br>
its lattice<br>
parameters and then atomic coordinates. Optimization of<br>
atomic<br>
coordinates showed significant changes in the<br>
structure. That optimized<br>
structure was further used for voltage and DOS<br>
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<br>
value here also<br>
as was done earlier)<br>
<br>
Do you think that this error might be correlleted with<br>
wrong structural<br>
model or is associated with some other technical problem?<br>
<br>
Of course we are simulating a non collinear magnetic<br>
syetem in a<br>
collinear code, but it has run smoothly before<br>
structural optimization<br>
and has given very accurate Li extraction voltage.<br>
<br>
So, it may happen that structural optimization without<br>
considering<br>
non-colinear magnetism may have eventually has led to a<br>
"very wrong"<br>
structure...which is even further away than the actual<br>
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>
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<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>
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Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
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------------------------------<u></u>------------------------------<u></u>--------------<br>
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