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

[Peter Blaha]

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
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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: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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