[Wien] ROTDEF error in Optical calculations

[yanming Ma]

Dear Peter,

Thanks for your reply.
My version is the old version as you suggest.
I will update the code.

Regards

Yanming


--- Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
wrote:
> > > 	>       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
>
--------------------------------------------------------------------------
> 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/
>
--------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


=====
Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada


	
		
__________________________________
Do you Yahoo!?
Win a $20,000 Career Makeover at Yahoo! HotJobs  
http://hotjobs.sweepstakes.yahoo.com/careermakeover