[Wien] Bandstructure and LDA +U, Strange Error in Spagetti
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Sat Apr 2 20:25:07 CEST 2005
Just yesterday I plotted a bandstructure including LDA+U! No problems.
spaghetti reads case.output1/up/dn/so (depending on the options) and also
tries to read case.irrep/up/dn. If the latter is empty, it quits this part
and continues without irrep (and must not come into comprel).
spaghetti does not take -orb (or ignores it), it just reads output1up (I
suppose an LDA+U calculation is spinpolarized). It looks for "K-vector"
und reads it and the corresponding eigenvalues.
Maybe your ene-file is some leftover ? Check your output1up file and
compare this eventually with _ene, but also check the messages in
outputspup nd compare number of bands and k-vectors and "lines",....
> 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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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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