[Wien] (Problems of dstart (empty case.clmsum)

[Peter Blaha]

Could it be that you have the lattice parameters in Ang instead of bohr in
your case.struct file ?

unit=ang does NOT mean, that you have Ang in case.struct. It is just an
indicator for w2web/structgen to convert/display the lattice parameters in Ang.

At least nn gives you immediately tons of errors. So you have to "react"
and cannot continue.

> >Why don't you enclose the entire struct file so that maybe someone can
> >try on their system
> 
> >Michael
> Sorry could not do that due to some file size problem. Which I hope I have
> fixed now. So including complete struct file.
> 
> 
> Dear WIEN2k users!
> I am trying to initialize my system to calculate electronic structure of
> CO, atomic O on Pd(111) surface. The problem 

> copd111                                                                        
> P   LATTICE,NONEQUIV.ATOMS: 33                                                 
> MODE OF CALC=RELA unit=ang                                                     
>   8.404374  5.602916 22.873808 90.000000 90.000000120.000000                   

                                      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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