[Wien] error in Vorb....uporb.def failed
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 11 07:39:24 CEST 2014
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 <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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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>
> --
>
> P.Blaha
> ------------------------------__------------------------------__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/__theochem/ <http://info.tuwien.ac.at/theochem/>
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>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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