[Wien] An error energy level of As 3d in InAs

[liyh]

Dear WIEN users,

     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