[Wien] optic problem : case.mme file lost

Jiang Jun czjiangjun at hpsv.pku.edu.cn
Sun Feb 19 17:54:49 CET 2006


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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> Wien at zeus.theochem.tuwien.ac.at
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