<div dir="ltr"><div dir="ltr"><pre>Hi, <br>I repeated EFG calculation of In several times. <br>EFG001 from case.scf : 1.48015 *10**21 V / m**2 (got exactly same value with winen2k version 16)<br>EFG expected (from Example): 3.74 *10**21 V / m**2 <br>Fermi Energy : -0.11187<br>Ferm. Eg expected : 0.41<br><br>Please find further information mentioned below: <br>[hardy@localhost 1_In]$ grep :EFG001 1_In.scf
<font color="#EF2929"><b>:EFG001</b></font>: EFG = -0.00002 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 0.04874 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.03706 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.19675 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.43095 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.48727 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.49632 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.49238 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.48671 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.48174 *10**21 V / m**2
<font color="#EF2929"><b>:EFG001</b></font>: EFG = 1.48015 *10**21 V / m**2
[hardy@localhost 1_In]$ grep :FER 1_In.scf
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.0862643425
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.0874467265
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1091130330
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1114827560
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1123611557
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1123232938
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1117443831
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1117634796
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1118403276
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1118683661
<font color="#EF2929"><b>:FER</b></font> : F E R M I - ENERGY(TETRAH.M.)= -0.1118730646
<br>*********************************************************************<br></pre><pre>A part of SCF file for comparison with one reported in "efg switch document"<br></pre><pre>Case.scf file :<br> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM In <br>:e__0001: OVERALL ENERGY PARAMETER IS 0.3000<br> OVERALL BASIS SET ON ATOM IS LAPW<br>:E1_0001: E( 1)= 0.3000<br> APW+lo<br>:E1_0001: E( 1)= -5.5997 E(BOTTOM)= -5.617 E(TOP)= -5.582 2 2 130<br> LOCAL ORBITAL<br>:E2_0001: E( 2)= 0.7000<br> APW+lo<br>:E2_0001: E( 2)= -1.2605 E(BOTTOM)= -1.434 E(TOP)= -1.087 1 1 123<br> LOCAL ORBITAL<br>:E0_0001: E( 0)= 0.3000<br> APW+lo<br><br> K= 0.14286 0.14286 0.14286 1<br>:RKM : MATRIX SIZE 458LOs: 17 RKM= 7.00 WEIGHT= 8.00 PGR: <br> EIGENVALUES ARE:<br>:EIG00001: -5.5961986 -5.5961844 -5.5961828 -1.2248156 -1.2245245<br>:EIG00006: -1.2245062 -1.2242970 -1.2241130 -0.4754342 -0.0470428<br>:EIG00011: -0.0213832 -0.0164821 0.1208612 0.2487604 0.2926184<br>:EIG00016: 0.3026842 0.3223225 0.3674575 0.4258052 0.4498645<br>:EIG00021: 0.4817104 0.4899400 0.6225431 0.6605175 0.7724587<br>:EIG00026: 0.7729787 0.8177211 0.8277156 0.8316474 0.9600787<br>:EIG00031: 0.9782267 0.9926450 1.0445920 1.0802250 1.0883858<br>:EIG00036: 1.1121962 1.1321295 1.1536470 1.1707531 1.1783975<br>:EIG00041: 1.1834109 1.2229577 1.2538640 1.2567649 1.2856993<br>:EIG00046: 1.3018274 1.3163950 1.3339622 1.3392072 1.3661952<br><br>:EIG00051: 1.3984740 1.4443436 1.4581290 1.4615511 1.4700067<br>:EIG00056: 1.4929518 1.5020800 1.5257633 1.5440645 1.6035484<br>:EIG00061: 1.6054006 1.6391330 1.6831341 1.7027339 1.7303055<br>:EIG00066: 1.7410311 1.8067269 1.8359940 1.8412521 1.9151277<br>:EIG00071: 1.9986712<br>********************************************************<br></pre><pre>Part of Scf file from "efg switch document" : <br>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM In <br>:e__0001: OVERALL ENERGY PARAMETER IS 0.3000<br> OVERALL BASIS SET ON ATOM IS LAPW<br>:E1_0001: E( 1)= 0.3000<br> APW+lo<br>:E<b>1_0001: E( 1)= -5.0225 E(BOTTOM)= -5.040 E(TOP)= -5.005 <br> LOCAL ORBITAL<br>:E2_0001: E( 2)= -0.682 E(BOTTOM)= -0.850 E(TOP)= -0.510 <br> APW+lo<br>:E2_0001: E( 2)= 0.3000</b><br> LOCAL ORBITAL<br>:E0_0001: E( 0)= 0.3000<br> APW+lo<br><br> K= 0.14286 0.14286 0.14286 1<br>:RKM : MATRIX SIZE <b> 79LOs</b>: 17 RKM= 6.98 WEIGHT= 8.00 PGR: <br> EIGENVALUES ARE:<br>:EIG00001: -5.0217440 -5.0205144 -5.0204366 -0.6625649 -0.6594197<br> -0.6558732 -0.6524609 -0.6454063 -0.2362241 0.9171429<br>: 0.9306819 1.1476094 1.2111875 1.3829636 1.4540965<br>*****************************************************************<br><br></pre><pre>I am not getting where i am doing mistake. Please help.<br><br></pre><pre>thanks,<br></pre><pre>A. Kumar<br></pre><pre><br></pre></div></div>