[Wien] About slab and SO

[Niu Sampson]

  Dear all,
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?
   
  2.
How to define the VZERO in the cell theoretically.
   
  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?  
   
  4.
What dose the output information mean?
such as
  0.000u 0.010s 0:00.07 14.2% 0+0k 0+0io 175pf+0w 
           
Best Regards


			
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