[Wien] E(TOP)= -200.000

[ali hamidani]

Dear all,

 I want to calculate some properties of compounds which contain lanthanide
atom but I find E(TOP)= -200.000 in the E(2) for the Ce. Knowing that I use
version 9

I find the same problem in

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008727.html

I have checked dstart.f and  I find (RHOK(I,ia)=(0.0D0,0.0D0)) not changed.
 The same like in the version 7.
My questions are:
- which means  E(TOP)= -200.000  and what is the parameter affects this
quantity

- What kind of change you've made on this loop ( the loop of
RHOK(I,ia)=(0.0D0,0.0D0))

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ce

:e__0001: OVERALL ENERGY PARAMETER IS    0.3000

          OVERALL BASIS SET ON ATOM IS LAPW

:E0_0001: E( 0)=   -2.1480   E(BOTTOM)=   -2.568   E(TOP)=   -1.728

             APW+lo

:E0_0001: E( 0)=    0.3000

             LOCAL ORBITAL

:E1_0001: E( 1)=   -0.8060   E(BOTTOM)=   -1.492   E(TOP)=   -0.120

             APW+lo

:E1_0001: E( 1)=    0.3000

             LOCAL ORBITAL

:E3_0001: E( 3)=    0.4400   E(BOTTOM)=    0.280   E(TOP)=    0.600

             APW+lo

:E2_0001: E( 2)=    0.3000   E(BOTTOM)=    0.060   E(TOP)= -200.000

             APW+lo



          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Zn

:e__0002: OVERALL ENERGY PARAMETER IS    0.3000

          OVERALL BASIS SET ON ATOM IS LAPW

:E2_0002: E( 2)=   -0.0775   E(BOTTOM)=   -0.175   E(TOP)=    0.020

             APW+lo

:E0_0002: E( 0)=    0.3000

             APW+lo



          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Mg

:e__0003: OVERALL ENERGY PARAMETER IS    0.3000

          OVERALL BASIS SET ON ATOM IS LAPW

:E0_0003: E( 0)=    0.3000

             APW+lo

:E0_0003: E( 0)=   -5.0950   E(BOTTOM)=   -5.101   E(TOP)=   -5.089

             LOCAL ORBITAL

:E1_0003: E( 1)=    0.3000

             APW+lo

:E1_0003: E( 1)=   -2.6545   E(BOTTOM)=   -2.673   E(TOP)=   -2.636

             LOCAL ORBITAL



       K=   0.00000   0.00000   0.00000            1

:RKM  : MATRIX SIZE  221LOs:  40  RKM= 6.76  WEIGHT= 1.00  PGR:

       EIGENVALUES ARE:

:EIG00001:      -5.0947182   -2.6509920   -2.6509920   -2.6509920
-2.1029467

:EIG00006:      -0.8370446   -0.8370446   -0.8370446   -0.0716124
-0.0675743

:EIG00011:      -0.0675743   -0.0561516   -0.0561516   -0.0561516
-0.0506195

:EIG00016:      -0.0506195   -0.0506195   -0.0390466   -0.0390466
0.3618582

:EIG00021:       0.3618582    0.3618582    0.3823490    0.4593979
0.4593979

:EIG00026:       0.4593979    0.4814378    0.4814378    0.4814378
0.5613214

:EIG00031:       0.5648072    0.5648072    0.7074137    0.7074137
0.7074137

:EIG00036:       0.8429700    1.0013728    1.0013728    1.0013728
1.0985841

:EIG00041:       1.0985841    1.0985841    1.3902829    1.3902829
1.4410544

:EIG00046:       1.6674811    1.6674811    1.6674811    1.8088981
1.8088981



:EIG00051:       1.8855027    1.8855027    1.8855027    1.9207765
1.9207765

:EIG00056:       1.9207765

       ********************************************************



:KPT   :      NUMBER OF K-POINTS:    47
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