Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.74938 x 10^21 V/m2) of In. I was trying this example for past two days. There is typographical error in "efg2 switch" document in case.struct file. Unit mentioned is Ang., but lattice dimension values are in Bohr. Searched the literature for In's lattice constants and found that unit is wrongly mentioned. Then understood it is better to work in bohr units to avoid any confusion. Problem is : When lattice parameters are given in bohr unit in StructGen, then case.struct file have lattice parameter in bohr and units mentioned is bohr. But when lattice units are given in Ang., in StructGen, then casel.struct file will have lattice parameter in bohr but unit mentioned remain Ang. (value changed but not unit).
In "efg switch" document, author may have given a=b=3.25 A, c=4.95 A in StructGen but it get converted to bohr value in case.struct but unit mentioned remained Ang. And i was using those values in Ang. unit untill i got doubt over the lattice parameters mentioned in the document. thanks, A. Kumar ---------- Forwarded message --------- From: Ashwani Kumar <ashwani....@gmail.com> Date: Fri, Nov 16, 2018 at 12:26 AM Subject: Wien2k18.2_Exercise not able to repeat To: <wien@zeus.theochem.tuwien.ac.at> 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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