[Wien] Bandstructure and LDA +U, Strange Error in Spagetti
Gerhard H Fecher
fecher at uni-mainz.de
Fri Apr 1 19:25:54 CEST 2005
Hi Peter,
the insp was not the problem, unfortunately.
Indeed, if I do a regular calculation for some fcc metal like Al the .irrep
files with zero length do not cause any error with comprel and spaghetti
delivers a nice bandstructure plot.
It appears only with LDA+U (but I did not check for other cases -so or -so
-orb up to now.)
If checking the _ene files one sees that the length of the k vectors is much
too long just like going several times through the brillouin zone.
For a particular band it looks like:
bandindex: 20
0.00000 0.00000 0.00000 0.00000 -4.01783
0.58952 0.54236 -0.54236 1.83795 -4.01925
here is the supposed end of the k vector (from the calculation whithout U),
but it continues
0.09432 0.00000 0.00000 2.24639 -3.99883
.... etc..
0.56594 0.28297 0.00000 35.47796 -4.40326
bandindex: 21
0.00000 0.00000 0.00000 0.00000 -3.06008
....
I did not check yet if it is just a repetition or cyclic or whatever else, in
the first or second case I can shift it back just by myself using a short
program.
Did anyone else experience similar problems ?
Have a nice weekend
Gerhard
Am Freitag, 1. April 2005 14:07 schrieb Peter Blaha:
> Yes I know that empty irrep* files are created, but they do not matter.
> Only non-zero irrep files which correspond to another calculation cause
> problems.
>
> Thus your plotting problems may have its origin also in some wrong insp
> file. I'd recommend to copy this file again from SRC_templates and redo
> the spaghetties.
>
> > 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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>
>
> 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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