[Wien] Re: 4p energy so low and unaligned (hao)

[Peter Blaha]

a) when 3p is present in the valence as a local orbital, 4p is of course
   also always present (this is the second E( 1) line ).

b) mini CANNOT change case.in1 and add a LO for the 3p states. This can 
   only be done by the USER during initialization (init_lapw and putting
   a low E-core value for lstart).


>   Thank you so much for your answer. But there is still something to
> discuss. I really know that  separation energy will be changed only when
> core charge leaks out of MT-sphere which can be checked in last iteration of
> every atom in file outputst. But as for this case, the value 6.0 is ok and I
> have not changed that. Also I find an interesting thing. I calculated Ge3N4
> first using the structure data from other's result, and got no problem like
> this, but after mini and using new structure, I have got this. There is so
> tiny change ( 0.0001 magnitude) for structure between old and new structure.
> By the way as you said, 3p is put into valence band , so where is 4p states
> in scf file after mini? Would you please help me?  Here is the scf file
> before mini
> 
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge
> 
>           OVERALL ENERGY PARAMETER IS    0.3000
> 
>           OVERALL BASIS SET ON ATOM IS LAPW
> 
>           E( 2)=   -1.3750   E(BOTTOM)=   -2.210   E(TOP)=   -0.540
> 
>              APW+lo
> 
>           E( 2)=    0.3000
> 
>              LOCAL ORBITAL
> 
>           E( 0)=    0.3000
> 
>              APW+lo
> 
>           E( 1)=    0.3000
> 
>              APW+lo
> 
> 
> 
> Thank you very much
> 
> 
> 
> Hao
> 
> 
> 
> 
> 
> 


                                      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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