[Wien] wave function

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Aug 15 15:05:53 CEST 2005


You can use the switch WFPRI in case.in1 (lapw1) to get this information 
in readable form.
However, be aware these are just the linear-combination coefficients of 
the plane waves, so I'm not sure this is what you would like to have ?

> Dear Wien users:
>   I have question on how to get the information in the binary file of 
> case.vector or in other word, how to change the binary file to a general file 
> and analyse it.Because I wonder the wave functions of the system and want to 
> get more about the components of the wave functions.
> 
>   Thank you greatly!
>   Best regards
> 
>                                                 Jun
> ----
>     Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
>     Welcome to Rarelab BBS    (http://bbs.chem.pku.edu.cn)
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      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/
--------------------------------------------------------------------------


More information about the Wien mailing list