[Wien] About slab and SO

[Peter Blaha]

> I am a beginner with Wien2K. 
> These are my questions:
> 
>   1.
> I want to calculate the surface of Fe. This is the structure information of the slab:
> 5.416713   5.416713   35.147408   90.000000   90.000000   90.000000
> atom position:
> Fe1    0.00000   0.00000   0.00000
> Fe2    0.50000   0.50000   0.92294(-0.07706)   
> Fe3    0.50000   0.50000   0.07706
> Fe4    0.00000   0.00000   0.84589(-0.15411)
> Fe5    0.00000   0.00000   0.15411     
> Fe6    0.50000   0.50000   0.76883(-0.23117)   
> Fe7    0.50000   0.50000   0.23117
>   But,the file Fe.outputs showd that :
>   PGBSYM: SPACE ! GROUP DOES NOT CONTAIN INVERSION
>   Why didn't the wien find the INVERSION?

Most likely you made an error (misstyping ...?) in the struct file.
Check the struct file for a possible error, otherwise send the struct 
file for inspection.

    
>   2.
> How to define the VZERO in the cell theoretically.

You cannot and you do not need to define it. However, you could use the
potential in the middle of the slab (:VZERO in case.scf) and define this 
as your VZERO.

    
>   3.
> Since SO couples spin-up and spin-dn states, they are no longer separable.
> But,I still got the file case.energysoup and case.energysodn.
> Why are the spin-up and spin-dn states still separable?  

They are no longer seperable, but still in the program both files are present
to preserve the general program logic.
    
>   4.
> What dose the output information mean?
> such as
>   0.000u 0.010s 0:00.07 14.2% 0+0k 0+0io 175pf+0w 

This is the output of the unix  (csh) time command
Look at case.dayfile and most of the numbers should be understandable. The
rest is either unimportant (or you have to look it up).

                                      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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