[Wien] Error in spaghetti (irrep?)

[Peter Blaha]

When you check the outputirr* file, you see that it does not find the
2-dimensional representations at Gamma.

I suggest to set in SRC_irrep/param.inc  the value of

     PARAMETER (TOLDG=0.5E-8)

somewhat bigger (try 0.5E-7, and increase it further when necessary)

Recompile, cp irrep ..
and rerun irrep. Check outputirrep*

PS: From the data you sent I could not see how big the breaking of the 
degeneracy is. If it is much bigger, one has to search for the reason of
this.

> I have been having a problem with spaghetti plots in which the 'lines' option
> does not produce correct output, while using circles only, the output is
> correct.
> 
> I am attaching two such spaghetti plots (up/dn). The error occurs particularly
> between the Gamman and M points, and between the Gamma and A points. This
> seems to be a problem in irrep.


                                      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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