[Wien] ROTDEF error in Optical calculations

[Peter Blaha]

> > 	>       goes very smoothly, until I run x joint.
> > There was
> > 	> an
> > 	>       "ROTDEFF error"occurring. I checked the
> > inside of
> > 	>       error file. The informations are
> > 	>       'ROTDEF'-No symmetry operation found
> > 	>       'ROTDEF'-for jatom, index 2 8
> > 	>       'ROTDEF'-atomposition of jatom 0.000 0.7500
> > 0.8929
> > 	>       'ROTDEF'-atomposition of index 0.6657 0.75
> > 0.0565

Please check your SRC_joint/rotdef.f

Does it contain lines like:
            if(lattic(1:1).eq.'B') then
              x1=mod(x1+0.500000001d0,one)
              y1=mod(y1+0.500000001d0,one)
              z1=mod(z1+0.500000001d0,one)
or:
            if(lattic(1:1).eq.'B') then
              x1=mod(x1+0.5d0,one)
              y1=mod(y1+0.5d0,one)
              z1=mod(z1+0.5d0,one)

The former case should be ok, the latter is an old version and you should
simply update your WIEN code.


                                      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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