Thanks everyone for the warm discussion. I started fresh again with the
STO.
Dear Dr. Laurence, can you share the reference's information.
Yes that's true, present literatures focuses on the Oxygen vacancy in STO
created due to controlled synthesis parameters (like partial pressure of
oxygen). Th
> I don't know if one can trust eta from the PAC results ?
In principle there is no objection. If it is a sufficiently clean experiment
(good statistics, not too many different sites, sufficiently strong EFGs,...)
then TDPAC can get eta with an error bar better than 0.1.
> > To what % agreemnet
Most important is the minimization of the forces
When Hf substitutes Ti, the O-atoms around it will slightly relax; but
in particular when you simulate a O-vacancy, unrelaxed calculations are
meaningless. The EFG is usually EXTREMELY sensitive to the exact
positions of atoms. (and I don
I remain shocked that the majority of the recent STO literature has ignored
the older, more careful literature. The dominant point defect is the
valence neutral divacancy SrO, particularly under oxidizing conditions. I
strongly suggest you research the papers with real measurements, not those
with
As an addendum to previous comments by the experts I strongly recommend
to always ask (and answer) yourself the question:
what symmetries does the experimental result imply, and what symmetries
are present in my model?
You state that samples prepared in a precedure 'where synthetic
parameters
System under study is SrTiO3 doped with Hf-181
tdpac probe for TDPAC spectroscopy by thermal equillibriation method (1250
C for >12 hours). the doping is substitutional as Hf(IV) and Ti(IV) has
nearby ionic radius and same oxidation state. Bulk STO shows no efg, no
assy
tefaan
From: Wien On Behalf Of Ashwani Kumar
Sent: Tuesday, December 18, 2018 7:39 PM
To: wien
Subject: Re: [Wien] EFG: theory Vs experiment for a case
hi,
thanks for reply. the assymetry parameter, (Vxx-Vyy)/Vzz, is zero (wien2k
calculation) whereas i got 0.52 from TDPAC (Time dependent per
The presence of an EFG and of a non-zero eta is first of all a symmetry
property.
If you get in exp eta=0.5, but in theory eta=0.0 (by symmetry ?), it
simply means that the Hf impurity in PAC is not at the same position or
does not have the same environment than the Hf in your simulations.
I
With STO PBE is too covalent. For many properties you need to use either
-eece (my preference), +U or a full hybrid. In addition the default RMT for
Sr in STO is normally too large, something like 2.05 is better.
N.B., be careful not to have the Ti RMT too large as then the tails of the
O 2p enter
hi,
thanks for reply. the assymetry parameter, (Vxx-Vyy)/Vzz, is zero
(wien2k calculation) whereas i got 0.52 from TDPAC (Time dependent
perturbed angular correlation) spectroscopy for a SrTiO3 (STO) defect
structure. EFG component is -1.63 x10^21 V/m2 (wien2k, lapw2 -efg) and i
obtained 1.69 x
> From: Ashwani Kumar Friday, December 14, 2018 6:33
> Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x
> 10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
> calculation shows negative value. is there any significance of the negative
> sign
> Fr
along the positive z-axis.
Stefaan
From: Wien On Behalf Of Ashwani Kumar
Sent: Friday, December 14, 2018 6:33 PM
To: wien
Subject: [Wien] EFG: theory Vs experiment for a case
Hi,
i have calculated EFG the defect structure of crystalline system from
experimental data from PAC spectroscopy
Hi,
i have calculated EFG the defect structure of crystalline system from
experimental data from PAC spectroscopy. Then using WIEN2K (crystal
structure--> supercell--> defect introduced), EFG is calculated.
Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x
10^21 V/m2 (cru
ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Fecher
> Sor
WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field
Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see how B effects on EFG.
By the way
Without B_ext
TOTAL ENERGY IN Ry = -89574.89353469
with B_ext
TOTAL ENERGY IN Ry =
Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 201
Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k us
Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 0
kindly tell how i would get master in wien 2kif you have any simple way to tell
On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad
wrote:
Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote:
Yes
On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
De
please send to me the linke of download wien2k
From: "Fecher, Gerhard"
To: A Mailing list for WIEN2k users
Sent: Wednesday, 9 September 2015, 14:44:02
Subject: Re: [Wien] EFG dependence on magnetic field
Did you check how much the energy is changed if you apply an externa
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad
[sajja...@gmail.com]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field
Dear Gavin
Bundle of thanks
Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote:
> Yes
>
> On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
Yes
On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and
case.indm files are ok now for B-ext applied at 32 degree angle with
x-axis?
== case.inorb = 3 2 0 nmod,
natorb, ipr PRATT 1.0 BRO
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm
files are ok now for B-ext applied at 32 degree angle with x-axis?
== case.inorb =
3 2 0 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, m
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field
on the whole system then why do we need to select natorb = 2 ?
Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
in case.inorb.
Dear Gavin
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field on
the whole system then why do we need to select natorb = 2 ?
Secondly could you please clarify to me about "adjusting the "direction of
Bext in t
See comments below:
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as (I have two
magnetic ions Co)
== case.inorb =
31 0 nmod, natorb, ipr
PRATT
Dear Gavin
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as (I have two magnetic
ions Co)
== case.inorb =
3 1 0 nmod, natorb, ipr
PRATT 1.0
To apply external magnetic field Bext inside atomic sphere [1-3] and
control its direction, see the section "Input for interaction with Bext
(nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2
usersguide [4].
[1]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg0
Dear user
I am interested to check how electric field gradient behaves when
external magnetic field is applied. My question is how can we apply
magnetic field in wien2k? I remember in soc calculation my choose some
magnetisation direction in case.inrob file. Is it magnetic field or what?
Can we app
Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5
I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
but facing som
Yes Tran
Thank you for valuable suggestions .
On Thu, Jul 2, 2015 at 4:40 PM, wrote:
> The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
> last iteration, thus this is this value that you have to consider.
> The EFG is a quantity assigned to a particular nucleus and there
The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
last iteration, thus this is this value that you have to consider.
The EFG is a quantity assigned to a particular nucleus and there is
no total EFG defined for the unit cell. The EFG can be negative or
positive. Maybe you sho
Dear Tran
I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged
after 25 cycles and for each atom 25 values of EFG printed. Am I r
Dear Tran
Many thanks for your prompt reply. I have completely understood how to
compute MM.
About EFG:
I guess we can not write total EFG for the whole system, I mean only one
value of EFG ? Am I right, as it is a related to every nucleus behavior
against external EF?
I used the functional WCGGA.
Hi,
:EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
with index 1, 2, etc. as listed in case.struct (the integer next to "ATOM").
I can see that the EFG is printed twice for each atom, which is
the case when lapw0 is run twice per iterations like for hybrid
functionals. Maybe you a
Dear Users
I am supposed to compute Electric field gradient and Magnetic moment for
Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both
definitely > 1. SO their nuclear quadrupole will interact with EFG. I run
the calculations as suggest in UG for In. After using the command gre
Dear colleagues,
I'm having a problem calculating the absolute EFG tensor orientations of
BaAl4 in its original structure (spacegroup 139), a supercell (spacegroup
123, a' = 2a) and in its original structure with no symmetry (P1). While the
resulting EFG orientations are comparable and seem to
One more thought:
How is the time delay for In-->Cd decay and EFG measurement by PAC ???
Is the Cd already at a relaxed position or still in the In-position ?
You could try to make a structural relaxation for the In-impurity, and
then calculate the EFG at Cd in the In position without relaxati
Cd 2+ has a full d shell and thus the contribution of the d-electrons to
the EFG should be small. (Try an EFG anylysis).
LDA+U can be important for partially filled d-shells (Ti-Ni), but in any
case, I'd try GGA+U, but for sure also the other position.
PS: Run x nn after relaxations and c
I tried to make the supercell as cubic as possible, thus the dimensions 1x3x2.
It is a slightly distorted near-cubic parallelepiped.
I should point that the experiments were done by implanting 111In in the Ga2O3
samples, which decays to 111Cd.
This means that the position of the probes is given b
The size should be big enough, at least for a first calculation.
Is the supercell nearly "cubic", i.e. similar length in all dimensions ?
Is there only one Ga site ?
How are the distances after relaxation ?
Would it correspond to a more or less axial symmetry or is x,y,z very
different and eta
Dear Prof Blaha,
The biggest supercell I used for Ga2O3 was 1x3x2, which has 120 atoms.
Then I changed one of the Ga atoms to Cd and relaxed the atomic positions.
Since GGA+U or hybrids won’t affect the EFG and ETA in this case, do you think
I should try bigger supercells?
Thank you very much f
No, I don't think that for this system GGA+U or hybrids are appropriate.
Is your supercell large enough (~100 atoms) ??
Did you relax the atomic positions ??
Maybe the Cd sits in a different position ??
Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa:
Dear all,
I need to calculate the EFG and E
Dear all,
I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the
usual GGA method gives me an ETA near 1 when experimentally it is known to be
between 0.0 and 0.1.
I would like then to ask what is the best method to get good EFG and ETA values
in such a case:
- use GGA+U fo
The local coordinate system is probably most easily to understand by
checking case.outputs
It lists for each atom the pointgroup, and the requirements in which
direction the z (and y) axis should point and constructs automatically
this loc.rot (and puts it into case.struct).
If you have
Dear Wien2k users,
I'm currently experiencing some problems transferring the
EFG main direction vectors into the actual crystal structure
in diamond. I did all the conversions according to Koch and Cottenier
which result in an orthogonal efg axes system in diamond, so everything
is fine up
Without knowing the details:
I hope you did it spin-polarized ?
And most likely you will have to use something like LDA+U for the Fe 3d states.
did you relax the atomic positions ?
An Fe2+ ion could have a substantial EFG if it is in a high-spin state.
Am 18.10.2012 11:24, schrieb xiao.jianping
Dear Jianping,
The EFG strongly depends on the electronic density around Fe, which
strongly depends on the local atomic arrangement.
The two Fe atoms have two different geometries (in terms of Fe-O
distances and O-Fe-O bond angles).
It is the reason of such a large difference, although these two
Dear Friends,
I have a model of two Fe substitution for two Zn in the ZnO wurtzite
phase. The symmetry and charge of these two atoms are quite similar.
However, the calculated EFG values of the two Fe atoms in the same
structure are huge different, one is 2.39, but the other is -9.10. Do you
have
Thank you very much for your assistance, Stefaan - the problem is solved.
Regards,
Dimitri
--
Dimitri Bogdanovski
Moderne Strukturanalytik komplexer chemischer Systeme (AK Haarmann) / Junior
Research Group for Modern Structure Analysis
Institut f?r Anorganische Chemie der RWTH Aachen / Inst
It looks like you ran your regular scf-cycle with k-point parallelization.
In that case, also the subsequent lapw2 run should be done in parallel
(x lapw2 -p , and including all other options of lapw2 as in the regular
run : do 'grep lapw2 :log' to see what these other options were).
Furthermo
Dear WIEN community,
I have a problem calculating the lattice/valence contributions of the electric
field gradient.
According to a short guide by Katrin Koch and Stefaan Cottenier, a normal
initialization of the calculation and a SCF cycle is to be performed (no
problems so far). The output of
> I'm in doubt with EFG, I have three different atoms in the calculations.
> But I only get the EFG of an atom. Even when I use the option or EFG001
> EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10
> ** 21 V / m ** 2
Your atom nrs. 1 and 3 are probably on high-symmetr
After the SCF cycles, you have to do: x lapw2 -efg (plus other options
if necessary -sp -c ...) to obtain the EFG values of all the atoms.
See the userguide for more details (Lapw2 section).
Regards
Xavier
Le 26/05/2011 23:54, vandao at urisan.tche.br a ?crit :
> Dear Users
> I'm in doubt w
Dear Users
I'm in doubt with EFG, I have three different atoms in the calculations.
But I only get the EFG of an atom. Even when I use the option or EFG001
EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10
** 21 V / m ** 2
Can someone help me.
Dear wien2k master:
So sorry to trouble you again, two more question about EFG:
(1) I read the "step by step DFT theory" written by S. Cottenier, and it
said EFG is a very sensitive quantity, and if this one converge, other
quantities will usually converge,too. My question is: Is this us
> (1) I read the "step by step DFT theory" written by S. Cottenier,
> and it said EFG is a very sensitive quantity, and *if this one converge,
> other quantities will usually converge,too.* My question is: *Is this
> usually true during the convergence check of RKM or kmesh, espeically
> f
Wien version: 09.1 (Release 5/2/2009)
Prozessor: Intel(R)Core(TM)2 Duo CPU E7300 @ 2.66GHz
system: open Suse 11.1
fortran compiler: 11.0.081
math library: mkl 10.1.2.024
Dear Wien2k users,
i am a new user to Wien2k. In order to get familiar to the program i at
first went through the quick
Please check your "local rotation matrix" (in case.struct!)
Zhiping Yin schrieb:
> Dear Wien2k users,
>
> I tried to calculate the EFGs in a Ba compound which has body centered
> orthorombic space group but I am confused about the printout of the
> EFGs. Can you tell me the relation between t
> I tried to calculate the EFGs in a Ba compound which has body centered
> orthorombic space group but I am confused about the printout of the EFGs.
> Can you tell me the relation between the printout V_{11}, V_{22} and V_{33}
> and the EFGs of V_{aa}, V_{bb}, and V_{cc}, where a, b, c are the 3
Dear Wien2k users,
I tried to calculate the EFGs in a Ba compound which has body centered
orthorombic space group but I am confused about the printout of the EFGs.
Can you tell me the relation between the printout V_{11}, V_{22} and V_{33}
and the EFGs of V_{aa}, V_{bb}, and V_{cc}, where a, b, c
62 matches
Mail list logo
