[Wien] also about the spin-orbit coupling effect

[Peter Blaha]

I've no idea how this can happen, unless you have some old (buggy) version.
Do you have the most recent version ?

xiaojuan liu schrieb:
> Dear Professor Blaha:
>  
>  
> I'm sorry to disturb you again!
>  
>    I want to consider the SOC effect for the system CaFeTi2O6. Using the 
> structure from initso, I generate the new inst file, then x lstart, x 
> dstart, x dstart -up, x dstart -dn, all these steps are succesully 
> carried out. Then submit the job: runsp_lapw -so -i 100 -ec 0.00001&. 
> However, the SCF always jump out at "x lapw2 -up " at the first cycle 
> with the following information:
>   Input/Output Error 154: Wrong length record
>    In Procedure: read_vec
>         At Line: 88
>       Statement: Unformatted READ
>            Unit: 10
>    Connected To: ./CaFeTi2O6.vectorsoup
>            Form: Unformatted
>          Access: Sequential
> Records Read   : 16
> Records Written: 0
> End of diagnostics
> 
>  >   stop error
>  
>   Could you give me some advices on this problem.
>  Thank you!
>   XiaoJuan Liu
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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