[Wien] optic problem : case.mme file lost

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Feb 22 10:03:21 CET 2006


You do not use the latest version of the code and your opticpara_lapw
is not up-to-date.

Anyway, I suggest to wait a little, I'll release a new version very soon.

> I find that in the file opticpara_lapw there are lines read:
> 
> s/vector$so$dnup/&_$i/w .mist
> s/vector$so$updn/&_$i/w .mist
> s/outputop/&_$i/w .mist
> s/symmat/&_$i/w .mist
> s/mommat/&_$i/w .mist
> s/mat_diag/&_$i/w .mist
> 
> while NOT the line  
> 
> s/mme$updn/&_$i/w .mist.
> 
> how to change it correctly?
> > >    I am calculating the optic property. I followed the UG and got to
> > > 
> > > x optic -so -up -p 
> > > 
> > > but the there were some messages:
> > 
> > > cat: ./sinc.mme_1up: No such file or directory
> > 
> > There is a small bug in   opticpara_lapw   for spinpolarized cases:
> > 
> > Search for the line:
> > s/mme$updn/&_$i/w .mist
> > 
> > and replace it by:
> > s/mme/&_$i/w .mist
> > 
> > It will be fixed in the next update
> > 
> >                                       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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> 
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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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