[Wien] Bandstructure and LDA +U, Strange Error in Spagetti

[Peter Blaha]

This error comes because you still have a case.irrep* file from a previous 
run. Please remove any "old" case.irrep* file before running spaghetti.

(I guess I should change the x script and add the irrep file to 
spaghetti.def only on demand (-irrep))

Regards

> I was running a LDA+U calculation, but was not able to create the 
> bandstructure. I used to run lapw1 -band -up (-dn) -orb from the single prog.
> 
> spagetti stopped with the message:
> 
> number of k-points read in case.vector=         455
> ERROR in comprel: cannot find com.rel
> 0.736u 0.559s 0:01.30 98.4%     0+0k 0+0io 0pf+0w
> 
> Similar error message occurs with older Versions, too.
> 
> This message seems to be a a little misleading suggesting a file was missing, 
> as comprel does not need a file com.rel but did not find the ncm at the given  
> ig12.
> 
> The problem seems to be that comprel doesn't find some symmetry element.
> 
> The values checked in comprel are:
> comprel: cannot find com.rel for           13  to            7
>                 ig12 =     1013007  
>                 ncm=           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0           0           0
>            0           0           0           0
> 
> Indeed there is not such an ncm combination, if it makes sense at all.
> 
> The case.spaghettiup_ene and case.spaghettidn_ene files are created, however, 
> inspecting them shows that the bandstructure does not match the DOS. (The 
> latter shows a clear gap being absent in the bands)
> 
> Any idea what is going wrong
> 
> Ciao Gerhard
> 
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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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