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@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@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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