[Wien] The energy level of As 3d is not correct in zinc-blende InAs

[Peter Blaha]

All your problems come because

> We also find the number of electrons is not correct in case.in2c.

What does :NEC01 in case.scf say ???
If your system contains too many electrons, it is "natural" that the 
energy of some states will rise.

>      When I calculate the zinc-blende InAs I find a strange problem.
> The As 3d is a local orbital and its original energy parameter is -2.67Ry.
> But from the self-consistant results we find the eigenvalue for As 3d is 
> -0.125Ry. This result is completely unphysical. Why not the program give a ghost
> band error message? This is the case.in2c file.
> 
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  In
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 2)=   -0.9300   E(BOTTOM)=   -1.150   E(TOP)=   -0.710
>              APW+lo
>           E( 2)=    0.3000
>              LOCAL ORBITAL
>           E( 0)=    0.3000
>              APW+lo
>           E( 1)=    0.3000
>              APW+lo
> 
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  As
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 2)=   -0.1250   E(BOTTOM)=   -0.230   E(TOP)=   -0.020
>              APW+lo
>           E( 2)=    0.3000
>              LOCAL ORBITAL
>           E( 0)=   -0.7100   E(BOTTOM)=   -0.710   E(TOP)= -200.000
>              APW+lo
>           E( 0)=    0.3000
>              LOCAL ORBITAL
>           E( 1)=    0.3000
>              APW+lo
> 
>        K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE  198LOs:  29  RKM= 6.96  WEIGHT= 0.00  PGR:
>        EIGENVALUES ARE:
>         -0.8902653   -0.8902653   -0.8902653   -0.8874557   -0.8874557
>         -0.4954120   -0.1194791   -0.1194791   -0.1194791   -0.1047840
>         -0.1047840    0.4245494    0.4245494    0.4245494    0.4707868
>          0.5252249    0.5252249    0.5252249    0.5842902    0.8364842
>          0.8364842    0.8364842    0.9592585    0.9592585    0.9744600
> 
>        ********************************************************
> 
>        NUMBER OF K-POINTS:          29
> We also find the number of electrons is not correct in case.in2c.
> 
> Best Wish to You!
> 
> Yonghua
> 
> FuDan Univ, ShangHai, China
> 
> 
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> 


                                      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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