So please: "read the message".
It says that "end-of-file" is reached on case.dmatdn
This means that this file is ether missing or incomplete.
ls -alsrt *dmat*
gives you a list of all dmat-files including size and the date when
it was created.
Compare case.dmatdn with dmatup.
These 2 files should have same sizes and creation date.
Look with an editor into these 2 files and compare.
Most likely the problem is at some earlier stage (previous iteration) of
your scf-cycle. Maybe the lapw2/lapwdm -dn step failed in the previous
iteration,..... ???
Eventually try:
rm *.bro*
cp case.dmatup_old case.dmatup
cp case.dmatdn_old case.dmatdn
x orb -up # ? is it working now ?
If yes, continue with your runsp ... job
Am 10.04.2014 12:33, schrieb shamik chakrabarti:
Sir,
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:
forrtl: severe (24): end-of-file during read, unit 9, file
/root/Desktop/Wien_Computations/case/case.dmatdn
Image PC Routine Line Source
orb 000000000043B379 Unknown Unknown Unknown
orb 000000000040BC13 init_ 294 init.f
orb 00000000004037B1 MAIN__ 103 main.f
orb 0000000000402F26 Unknown Unknown Unknown
libc.so.6 000000349521ECDD Unknown Unknown Unknown
orb 0000000000402E19 Unknown Unknown Unknown
0.015u 0.001s 0:00.01 100.0%0+0k 0+32io 0pf+0w
error: command /usr/local/WIEN2k/orb uporb.def failed
What could be the problem?...looking forward to your suggestions & guidelines.
with regards,
On Thu, Apr 10, 2014 at 1:35 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I don't think that non-collinear magnetism is very important for your
structure optimization.
Most likely there is either a problem with your computer (NFS,...) or the
calculation has diverged (happens very rarely with the new mixer.
You need to check yourself for more hints of the problem. Just:
> error in vorb....uporb.def failed
is not informative and nobody can really help.
any non-empty error files ?
any message in the scfX or outputX file, where X is the program name where
the failure occures (scforbup)
repeat at the command line the step which failed.
Probably: x orb -up
What is the message ?
On 04/10/2014 06:43 AM, shamik chakrabarti wrote:
Dear wien2k users,
We are doing a simulation study of a spinel ferrite having 56
atoms/cell. This ferrite exhibit non-colinear magnetism. However, as a
first approximation we have simulated it in usual version of wien2k with
colinear magnetism.
Our study showed, that even without structural optimization calculated
Li extraction voltage (obtained from change in total energy due to Li
extraction) matches very well with experimental value.
We have done the above calculation with GGA+U approach and it has run
without any trouble.
However, for further accuracy we have first optimize its lattice
parameters and then atomic coordinates. Optimization of atomic
coordinates showed significant changes in the structure. That optimized
structure was further used for voltage and DOS calculation with same
GGA+U approach.
This time, after few iterations it showed,
error in vorb....uporb.def failed (we are using same U value here also
as was done earlier)
Do you think that this error might be correlleted with wrong structural
model or is associated with some other technical problem?
Of course we are simulating a non collinear magnetic syetem in a
collinear code, but it has run smoothly before structural optimization
and has given very accurate Li extraction voltage.
So, it may happen that structural optimization without considering
non-colinear magnetism may have eventually has led to a "very wrong"
structure...which is even further away than the actual one. Is it?
Looking forward to your valuable suggestions.
with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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------------------------------__------------------------------__--------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at <mailto:bl...@theochem.tuwien.ac.at> WWW:
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--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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-----------------------------------------
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Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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