[Wien] Wien2k18.2_Exercise not able to repeat

[Ashwani Kumar]

Hi,
I repeated EFG calculation of In several times.
EFG001 from case.scf : 1.48015   *10**21  V / m**2 (got exactly same
value with winen2k version 16)
EFG expected (from Example): 3.74  *10**21  V / m**2
Fermi Energy : -0.11187
Ferm. Eg expected : 0.41

Please find further information mentioned below:
[hardy at localhost 1_In]$ grep :EFG001 1_In.scf*:EFG001*:
        EFG         =    -0.00002   *10**21  V / m**2*:EFG001*:
                EFG         =     0.04874   *10**21  V /
m**2*:EFG001*:                        EFG         =     1.03706
*10**21  V / m**2*:EFG001*:                        EFG         =
1.19675   *10**21  V / m**2*:EFG001*:                        EFG
  =     1.43095   *10**21  V / m**2*:EFG001*:
EFG         =     1.48727   *10**21  V / m**2*:EFG001*:
        EFG         =     1.49632   *10**21  V / m**2*:EFG001*:
                EFG         =     1.49238   *10**21  V /
m**2*:EFG001*:                        EFG         =     1.48671
*10**21  V / m**2*:EFG001*:                        EFG         =
1.48174   *10**21  V / m**2*:EFG001*:                        EFG
  =     1.48015   *10**21  V / m**2
[hardy at localhost 1_In]$ grep :FER 1_In.scf*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.0862643425*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.0874467265*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1091130330*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1114827560*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1123611557*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1123232938*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1117443831*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1117634796*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118403276*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118683661*:FER*  : F E R M I -
ENERGY(TETRAH.M.)=  -0.1118730646
*********************************************************************

A part of SCF file for comparison with one reported in "efg switch document"

Case.scf file :
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  In
:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.3000
             APW+lo
:E1_0001: E( 1)=   -5.5997   E(BOTTOM)=   -5.617   E(TOP)=   -5.582  2  2   130
             LOCAL ORBITAL
:E2_0001: E( 2)=    0.7000
             APW+lo
:E2_0001: E( 2)=   -1.2605   E(BOTTOM)=   -1.434   E(TOP)=   -1.087  1  1   123
             LOCAL ORBITAL
:E0_0001: E( 0)=    0.3000
             APW+lo

       K=   0.14286   0.14286   0.14286            1
:RKM  : MATRIX SIZE   458LOs:  17  RKM= 7.00  WEIGHT= 8.00  PGR:
       EIGENVALUES ARE:
:EIG00001:      -5.5961986   -5.5961844   -5.5961828   -1.2248156   -1.2245245
:EIG00006:      -1.2245062   -1.2242970   -1.2241130   -0.4754342   -0.0470428
:EIG00011:      -0.0213832   -0.0164821    0.1208612    0.2487604    0.2926184
:EIG00016:       0.3026842    0.3223225    0.3674575    0.4258052    0.4498645
:EIG00021:       0.4817104    0.4899400    0.6225431    0.6605175    0.7724587
:EIG00026:       0.7729787    0.8177211    0.8277156    0.8316474    0.9600787
:EIG00031:       0.9782267    0.9926450    1.0445920    1.0802250    1.0883858
:EIG00036:       1.1121962    1.1321295    1.1536470    1.1707531    1.1783975
:EIG00041:       1.1834109    1.2229577    1.2538640    1.2567649    1.2856993
:EIG00046:       1.3018274    1.3163950    1.3339622    1.3392072    1.3661952

:EIG00051:       1.3984740    1.4443436    1.4581290    1.4615511    1.4700067
:EIG00056:       1.4929518    1.5020800    1.5257633    1.5440645    1.6035484
:EIG00061:       1.6054006    1.6391330    1.6831341    1.7027339    1.7303055
:EIG00066:       1.7410311    1.8067269    1.8359940    1.8412521    1.9151277
:EIG00071:       1.9986712
********************************************************

Part of Scf file from "efg switch document" :
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  In
:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.3000
             APW+lo
:E



*1_0001: E( 1)=   -5.0225   E(BOTTOM)=   -5.040   E(TOP)=   -5.005
         LOCAL ORBITAL:E2_0001: E( 2)=  -0.682   E(BOTTOM)=   -0.850
E(TOP)=   -0.510                APW+lo:E2_0001: E( 2)=    0.3000*
             LOCAL ORBITAL
:E0_0001: E( 0)=    0.3000
             APW+lo

       K=   0.14286   0.14286   0.14286            1
:RKM  : MATRIX SIZE  * 79LOs*:  17  RKM= 6.98  WEIGHT= 8.00  PGR:
       EIGENVALUES ARE:
:EIG00001:      -5.0217440   -5.0205144   -5.0204366   -0.6625649   -0.6594197
                -0.6558732   -0.6524609   -0.6454063   -0.2362241    0.9171429
:                0.9306819    1.1476094    1.2111875    1.3829636    1.4540965
*****************************************************************

I am not getting where i am doing mistake. Please help.

thanks,

A. Kumar
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