[Wien] Wien2k18.2_Exercise not able to repeat

Discussion:

Ashwani Kumar

2018-11-15 18:56:11 UTC

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:
[***@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
[***@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

Ashwani Kumar

2018-11-15 20:56:08 UTC

Permalink

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 <***@gmail.com>
Date: Fri, Nov 16, 2018 at 12:26 AM
Subject: Wien2k18.2_Exercise not able to repeat
To: <***@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:
[***@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
[***@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

Gavin Abo

2018-11-16 01:38:37 UTC

Permalink

FYI, the mailing list archive is like a huge FAQ list. The case.struct

Post by Ashwani Kumar
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.
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

Ashwani Kumar

2018-11-16 05:21:07 UTC

Permalink

Thanks for sharing the thread.

thanks ,
Ashwani Kumar