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

[Gerhard H Fecher]

Thanks Peter,
that was at least one of the problems, unfortunately it creates directly 
another trouble.

It seems that running spaghetti creates new case.irrepup case.irrepdn files 
that are empty.
It seems that spaghetti tries to open the files and if absent it creates empty 
ones.
If one tries accidently (just forgotten to switch frum up to dn) or 
intentionally to run spaghetti a second time it will find the empty 
case.irrepxx file and the error occurs again.

Running spaghetti without irrep will have the result that the plot is empty.
However, the created postscript file is not very instructive, but at least 
some part of the data in the created _ene files looks to be ok if using a 
different plot programm. Some parts seem just to be repeated most probably 
due to the missing irrep, or something missing that is usually done by irrep.

Anyway, at least we no know where our gap is in the bands.

Best wishes from Mainz
Gerhard


Am Freitag, 1. April 2005 09:20 schrieb 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
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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