[Wien] error in Vorb....uporb.def failed

[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>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    WWW: 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
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