[Wien] Ghost Bands and Fermi Energy of Zirconium

[Ghosh SUDDHASATTWA]

The point of confusion was the line in bold 

Dear Dr.Blaha 

The point of confusion was the following lines in case.scf

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Zr        

 

:e__0001: OVERALL ENERGY PARAMETER IS    0.3000

 

          OVERALL BASIS SET ON ATOM IS LAPW

 

:E0_0001: E( 0)=    0.3000

 

             APW+lo

 

:E0_0001: E( 0)=   -2.9455   E(BOTTOM)=   -3.081   E(TOP)=   -2.810

 

             LOCAL ORBITAL

 

:E1_0001: E( 1)=   -1.3460   E(BOTTOM)=   -1.630   E(TOP)=   -1.062

 

             APW+lo

 

:E1_0001: E( 1)=    0.3000

 

             LOCAL ORBITAL

 

:E2_0001: E( 2)=    0.3000   E(BOTTOM)=    0.275   E(TOP)= -200.000

 

             APW+lo

 

 

 

       K=   0.00000   0.00000   0.00000            1

 

:RKM  : MATRIX SIZE  175LOs:  26  RKM= 7.63  WEIGHT= 1.00  PGR:    

 

       EIGENVALUES ARE:

 

:EIG00001:      -2.9297690   -2.9220596   -1.3436871   -1.2839472
-1.2792063

 

:EIG00006:      -1.2792063   -1.2730572   -1.2730572    0.2429379
0.4292157

 

:EIG00011:       0.6743422    0.6920934    0.7318823    0.7318823
0.7679414

 

:EIG00016:       0.7679414    0.8660814    0.8660814    0.9956052
0.9956052

 

:EIG00021:       1.2873843    1.4530616    1.4902441    1.6017733
1.9006707

 

:EIG00026:       1.9006708    1.9457553    1.9457553    1.9498055
2.1732916

 

:EIG00031:       2.1732916    2.2355409    2.2355409    2.3393927
2.4557035

 

 

 

Suddhasattwa Ghosh 

 

 

 

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