Re: [Wien] EFG: theory Vs experiment for a case

[Ashwani Kumar]

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). That's why i tried my calculations for O-vacancy.

thanks,
A. Kumar



On Wed, Dec 19, 2018 at 4:23 PM Lyudmila Dobysheva  wrote:

> 18.12.2018 22:38, Ashwani Kumar wrote:
> > the assymetry parameter, (Vxx-Vyy)/Vzz,  is zero
> > (wien2k calculation)
>
> I just want to be sure for any occasion: you take the :EFG and :ETA data
> from the scf file?
>
> > STO has
> > cubic lattice so no efg and no assymetry  parameter (for both wien2k and
> > TDPAC) but defect STO structure showed very pure hyperfine interactions
> > with assymetry parameter : 0.52. So i am not having confidence over my
> > wien2k calculation because :
> > 1. i am getting assymetry parameter =0
>
> So, Vxx=Vyy. This really can be due to an artificial choice of supercell.
>
> I am not familiar with TDPAC experiments. What is its experimental error
> for EFG and ETA?
> > 2. Negative EFG which i understood from previous answers that negative
> > sign indicates the rate of decrease of z-component of EF wrt to distance.
>
> I prefer to think about EFG as second derivative of a _scalar_
> potential, than a first derivative of a _vector_ electric field (though
> it's the same value, it is easier for me). Then, negative or positive
> values are the curvature of potential in this direction.
>
> 19.12.2018 12:48, Ashwani Kumar wrote:
>  >> 1.Must do 3x3x3 supercell calculation
>
> To check the idea of Stefaan that EFG is due to asymmetry of Hf
> sublattice (3x2x2): have you calculated without oxygen vacancies? The EFGs?
>
> I'd say that relaxation of atoms is very important for EFG.
>
> Best wishes
> Lyudmila Dobysheva
> --
> Physics-Techn.Institute,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
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>
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Re: [Wien] EFG: theory Vs experiment for a case

[Stefaan Cottenier]

> 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 wrt experimental efg data, efg values from
> > theoretical calculation can be accepted.

Have a look at http://dx.doi.org/10.1021/acs.jpcc.6b06127 . The literature 
history is in this sentence on page 2:

"A rule of thumb of 10−20% is sometimes quoted [18,19,21,24] yet the origin of 
this number is
unclear and certainly not based on rigorous testing."

and the detailed analysis for the error bar on the EFG for 111Cd in hcp-Cd is 
in the section 'error budget' on page 4. The resulting error bars are listed in 
the last column of Tab. 1. 

Stefaan
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Re: [Wien] EFG: theory Vs experiment for a case

[Laurence Marks]

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 speculations!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Dec 19, 2018, 2:47 AM Ashwani Kumar   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
> assymetry parameter as STO is cubic lattice and Hf/Ti present at octahedral
> symmetry but in another synthetic procedure where synthesis parameters can
> be controlled shows STO with probe showing very pure HFI. From literature,
> STO is known to have oxygen vacancies depending on synthesis route.
>Calculation: STO structure is optimized and
> minimized. Created supercell 3x2x2 as it allows me to use 5 processor with
> 8 gb ram (with 3x3x3, calc. restricted to only 2 processors due to RAM
> limitation. So long scf run time. i will try now) . Problem of breaking
> symmetry did not strike me at the time of calculation. Replaced one Ti by
> Hf. Then supercell calculation was done for oxygen vacancies in first
> cordination and fourth nearest neighbour cordination. The efg matched for
> the later case (oxygen vacancy at fourth nearest neighbour) but not
> assymetry parameter. Minimization of forces on supercell was not done ( i
> thought basic lattice unit was already optimized).
>  What i understood from previous replies of this thread is 1.Must
> do 3x3x3 supercell calculation, 2. Electron electron correlation can also
> be included for improvement of calculation, 3. Need to check calculation
> with reduced RMT of Sr and Ti.
>
> To what % agreemnet wrt experimental efg data, efg values from theoretical
> calculation can be accepted.
> Thanks Dr. Cottenier for the suggestion, i had already subscribed to HF
> course A (ID: iak). I will subscribe to Course B after finishing course A.
>
> Thanks,
> A. Kumar
>
>
> On Wed, Dec 19, 2018 at 12:08 AM Ashwani Kumar 
> wrote:
>
>> 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 10^21 V/m2 (calculated from TDPAC results). STO has cubic
>> lattice so no efg and no assymetry  parameter (for both wien2k and TDPAC)
>> but defect STO structure showed very pure hyperfine interactions with
>> assymetry parameter : 0.52. So i am not having confidence over my wien2k
>> calculation because :
>> 1. i am getting assymetry parameter =0
>> 2. Negative EFG which i understood from previous answers that negative
>> sign indicates the rate of decrease of z-component of EF wrt to distance.
>>
>> Am i missing something?,
>> Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom,
>> PBE, KGEN:200, rkmax: 7.0,
>>
>> thanks,
>> A. Kumar
>>
>> On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar 
>> wrote:
>>
>>> 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 (crude value still have to do lapw2 -efg) on probe atom.
>>> Wien2k calculation shows negative value. is there any significance of the
>>> negative sign.
>>>
>>> thanks,
>>> A. Kumar
>>>
>>
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Re: [Wien] EFG: theory Vs experiment for a case

[pieper]

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 can be controlled' (whatever that means) 'shows STO with 
probe showing very pure HFI'. I take it that TDPACS finds Hf in a unique 
environment. All of the spectra is accounted for by a single value 
abs(V_zz)=1.69e21 v/m^2, eta=0.52? No (sizeable) broadening, no other 
lines from different EFG's?


In that case:

1) Whatever model you set up in case.struct, your Hf-site MUST NOT have 
a threefold (or higher) rotation symmetry in its point symmetry group 
(check outputs of structure initialzation programs).


2) Your structure (with your defect of the day) should have a 
significantly lower total energy than other possibilities - otherwise a 
superposition of the corresponding spectra is expected.


Up to now your calculations without neighboring oxygen defects seem to 
be useless because you did not take into account the first point. With 
respect to the second point I am very dubious about your calculations 
assuming oxygen defects in some neighborhood. Some Hf-vacancy pair may 
have a calculated EFG resembling the experimental one. But in an 
unrelaxed structure this is meaningless. And even if you insist to take 
something like that serious, you will have to come up with a really good 
reason why that special defect structure is the only one present in your 
sample!


Looking at your result that the artificial V_zz from your unrelaxed 
3x2x2 supercell already has the same size as the experimental one I 
strongly suspect that you will get a pretty good simulation of the 
experimental result by some very small rearrangement of atoms in the 
nearest, at most the next neighbor shell - WITHOUT oxygen vacany. Put Hf 
on a Ti-site and really DO a relaxation. Start it from a structure with 
appropriate (low) point symmetry at Hf. (shift some neighboring atom(s) 
a tiny bit out of symmetry in some plausible direction).


And remember, EFG is short range - from my experience even a 2x2x2 
supercell may give you a good idea what happens.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 19.12.2018 09:48, schrieb Ashwani Kumar:

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 assymetry parameter as STO is cubic lattice and Hf/Ti
present at octahedral symmetry but in another synthetic procedure
where synthesis parameters can be controlled shows STO with probe
showing very pure HFI. From literature, STO is known to have oxygen
vacancies depending on synthesis route.
   Calculation: STO structure is optimized and
minimized. Created supercell 3x2x2 as it allows me to use 5 processor
with 8 gb ram (with 3x3x3, calc. restricted to only 2 processors due
to RAM limitation. So long scf run time. i will try now) . Problem of
breaking symmetry did not strike me at the time of calculation.
Replaced one Ti by Hf. Then supercell calculation was done for oxygen
vacancies in first cordination and fourth nearest neighbour
cordination. The efg matched for the later case (oxygen vacancy at
fourth nearest neighbour) but not assymetry parameter. Minimization of
forces on supercell was not done ( i thought basic lattice unit was
already optimized).

 What i understood from previous replies of this thread is
1.Must do 3x3x3 supercell calculation, 2. Electron electron
correlation can also be included for improvement of calculation, 3.
Need to check calculation with reduced RMT of Sr and Ti.

To what % agreemnet wrt experimental efg data, efg values from
theoretical calculation can be accepted.
Thanks Dr. Cottenier for the suggestion, i had already subscribed to
HF course A (ID: iak). I will subscribe to Course B after finishing
course A.

Thanks,

A. Kumar

On Wed, Dec 19, 2018 at 12:08 AM Ashwani Kumar 
wrote:


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 10^21 V/m2 (calculated from TDPAC
results). STO has cubic lattice so no efg and no assymetry
parameter (for both wien2k and TDPAC) but defect STO structure
showed very pure hyperfine interactions with assymetry parameter :
0.52. So i am not having confidence over my wien2k calculation
because :
1. i am getting assymetry parameter =0
2. Negative EFG which i understood from previous answers that
negative sign 

Re: [Wien] EFG: theory Vs experiment for a case

[Ashwani Kumar]

 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
assymetry parameter as STO is cubic lattice and Hf/Ti present at octahedral
symmetry but in another synthetic procedure where synthesis parameters can
be controlled shows STO with probe showing very pure HFI. From literature,
STO is known to have oxygen vacancies depending on synthesis route.
   Calculation: STO structure is optimized and
minimized. Created supercell 3x2x2 as it allows me to use 5 processor with
8 gb ram (with 3x3x3, calc. restricted to only 2 processors due to RAM
limitation. So long scf run time. i will try now) . Problem of breaking
symmetry did not strike me at the time of calculation. Replaced one Ti by
Hf. Then supercell calculation was done for oxygen vacancies in first
cordination and fourth nearest neighbour cordination. The efg matched for
the later case (oxygen vacancy at fourth nearest neighbour) but not
assymetry parameter. Minimization of forces on supercell was not done ( i
thought basic lattice unit was already optimized).
 What i understood from previous replies of this thread is 1.Must
do 3x3x3 supercell calculation, 2. Electron electron correlation can also
be included for improvement of calculation, 3. Need to check calculation
with reduced RMT of Sr and Ti.

To what % agreemnet wrt experimental efg data, efg values from theoretical
calculation can be accepted.
Thanks Dr. Cottenier for the suggestion, i had already subscribed to HF
course A (ID: iak). I will subscribe to Course B after finishing course A.

Thanks,
A. Kumar


On Wed, Dec 19, 2018 at 12:08 AM Ashwani Kumar 
wrote:

> 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 10^21 V/m2 (calculated from TDPAC results). STO has cubic
> lattice so no efg and no assymetry  parameter (for both wien2k and TDPAC)
> but defect STO structure showed very pure hyperfine interactions with
> assymetry parameter : 0.52. So i am not having confidence over my wien2k
> calculation because :
> 1. i am getting assymetry parameter =0
> 2. Negative EFG which i understood from previous answers that negative
> sign indicates the rate of decrease of z-component of EF wrt to distance.
>
> Am i missing something?,
> Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, PBE,
> KGEN:200, rkmax: 7.0,
>
> thanks,
> A. Kumar
>
> On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar 
> wrote:
>
>> 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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
>> calculation shows negative value. is there any significance of the negative
>> sign.
>>
>> thanks,
>> A. Kumar
>>
>
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Re: [Wien] EFG: theory Vs experiment for a case

[Stefaan Cottenier]

In addition to what Peter said:

The small EFG you get is a supercell effect. An isolated Hf-impurity on a 
Sr-site (which has a cubic point group, hence zero EFG) would have zero EFG 
too. But by using a tetragonal supercell (3x3x2) your break that cubic 
symmetry. The tetragonal sublattice of Hf atoms generates a non-zero EFG at the 
Hf-site. If you would use a more expensive a 3x3x3 supercell, the EFG on the 
Hf-impurity would be zero by symmetry again.

Such a large asymmetry parameter must be due to a serious (local) distortion. 
Perhaps there is another defect (vacancy, interstitial,…) sitting next to Hf?

And why do you call the negative EFG a reason of no confidence? As I told 
before, the TDPAC experiment measures the absolute value of Vzz only. The EFG 
in experiment might well be negative, but your experiment is not sensitive to 
the sign.

Bottom line: use all indications you have from experiment to build local 
environments for Hf (preferably in a cubic supercell), compute their EFG, and 
compare the absolute values and eta with experiment. When there is a match 
(within 0.5 to 1.0 1e21 V/m2), that local environment is a serious candidate to 
represent the experimental situation.

If you want to learn more about hyperfine interactions (physical background and 
experimental methods), visit this online course: 
www.hyperfinecourse.org<http://www.hyperfinecourse.org> (selfpaced study at any 
time, the next supervised edition starts in February 2019).

Stefaan

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 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 10^21 V/m2 
(calculated from TDPAC results). STO has cubic lattice so no efg and no 
assymetry  parameter (for both wien2k and TDPAC) but defect STO structure 
showed very pure hyperfine interactions with assymetry parameter : 0.52. So i 
am not having confidence over my wien2k calculation because :
1. i am getting assymetry parameter =0
2. Negative EFG which i understood from previous answers that negative sign 
indicates the rate of decrease of z-component of EF wrt to distance.

Am i missing something?,
Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, PBE, 
KGEN:200, rkmax: 7.0,

thanks,
A. Kumar

On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar 
mailto:ashwani@gmail.com>> wrote:
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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k 
calculation shows negative value. is there any significance of the negative 
sign.

thanks,
A. Kumar
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Re: [Wien] EFG: theory Vs experiment for a case

[Peter Blaha]

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.


In other words: you seem to have placed the Hf on a "high symmetry" 
site, while in experiment it is sitting somewhere else.


Depending on the treatment of the sample (tempering after Hf 
implantation) this ion may sit on various places in the cell.


You did not say anything how you simulate the impurity. Why a 3x2x2 
supercell (for a cubic cell ???) ? Where is it sitting, did you fully 
relax the positions, ... ??


PS: Please use the EFG/eta from the scf file.
The x lapw2 -efg is just an option for interpretation and analysis, from 
which orbitals the main components of the EFG originates.


Am 18.12.2018 um 19:38 schrieb Ashwani Kumar:

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 10^21 V/m2 (calculated from TDPAC results). STO has 
cubic lattice so no efg and no assymetry  parameter (for both wien2k and 
TDPAC) but defect STO structure showed very pure hyperfine interactions 
with assymetry parameter : 0.52. So i am not having confidence over my 
wien2k calculation because :

1. i am getting assymetry parameter =0
2. Negative EFG which i understood from previous answers that negative 
sign indicates the rate of decrease of z-component of EF wrt to distance.


Am i missing something?,
Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, 
PBE, KGEN:200, rkmax: 7.0,


thanks,
A. Kumar

On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar > wrote:


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 (crude value still have to do lapw2 -efg) on
probe atom. Wien2k calculation shows negative value. is there any
significance of the negative sign.

thanks,
A. Kumar


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] EFG: theory Vs experiment for a case

[Laurence Marks]

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 the Ti RMT and give you pseudo-d's.

On Tue, Dec 18, 2018 at 12:38 PM Ashwani Kumar 
wrote:

> 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 10^21 V/m2 (calculated from TDPAC results). STO has cubic
> lattice so no efg and no assymetry  parameter (for both wien2k and TDPAC)
> but defect STO structure showed very pure hyperfine interactions with
> assymetry parameter : 0.52. So i am not having confidence over my wien2k
> calculation because :
> 1. i am getting assymetry parameter =0
> 2. Negative EFG which i understood from previous answers that negative
> sign indicates the rate of decrease of z-component of EF wrt to distance.
>
> Am i missing something?,
> Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, PBE,
> KGEN:200, rkmax: 7.0,
>
> thanks,
> A. Kumar
>
> On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar 
> wrote:
>
>> 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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
>> calculation shows negative value. is there any significance of the negative
>> sign.
>>
>> thanks,
>> A. Kumar
>>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] EFG: theory Vs experiment for a case

[Ashwani Kumar]

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 10^21 V/m2 (calculated from TDPAC results). STO has cubic
lattice so no efg and no assymetry  parameter (for both wien2k and TDPAC)
but defect STO structure showed very pure hyperfine interactions with
assymetry parameter : 0.52. So i am not having confidence over my wien2k
calculation because :
1. i am getting assymetry parameter =0
2. Negative EFG which i understood from previous answers that negative sign
indicates the rate of decrease of z-component of EF wrt to distance.

Am i missing something?,
Calculation parameters are :Supercell (3x2x2) STO with doped Hf atom, PBE,
KGEN:200, rkmax: 7.0,

thanks,
A. Kumar

On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar 
wrote:

> 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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
> calculation shows negative value. is there any significance of the negative
> sign.
>
> thanks,
> A. Kumar
>
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Re: [Wien] EFG: theory Vs experiment for a case

[Lyudmila Dobysheva]

> 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

> Friday, December 14 2018, 21:40 +04:00 from Stefaan Cottenier 
> :
> Most EFG experiments measure the absolute value only, hence you usually do 
> not know the experimental sign.
> The meaning of the sign is the same as for any derivative: a negative Vzz 
> means that d Ez/dz is negative: the value of the z-component of the electric 
> field becomes * smaller *
>  if you go along the positive z-axis.

An addition to what Stefaan said:
According to Laplas equation Vxx+Vyy+Vzz=0, EFG is the biggest among them, and 
it is chosen as Vzz. So it is not z-axis of global or local coordinate system, 
it is the biggest among the three values. Vxx is the smallest one. Now imagine 
that in our system Vxx is almost zero. Then Vzz= - Vyy, they are almost equal. 
Now, small variations of the system, or of the iterative procedure will give 
randomly that another axis will be the largest, computer calls this axis z, and 
you obtain EFG of another sign. 
Look at eta. It is (vyy-vxx)/vzz, and if it is equal to 1 or close, it is this 
case.

Best regards,
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] EFG: theory Vs experiment for a case

[Stefaan Cottenier]

Most EFG experiments measure the absolute value only, hence you usually do not 
know the experimental sign.

The meaning of the sign is the same as for any derivative: a negative Vzz means 
that d Ez/dz is negative: the value of the z-component of the electric field 
becomes *smaller* if you go 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. 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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k 
calculation shows negative value. is there any significance of the negative 
sign.

thanks,
A. Kumar
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[Wien] EFG: theory Vs experiment for a case

[Ashwani Kumar]

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 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
calculation shows negative value. is there any significance of the negative
sign.

thanks,
A. Kumar
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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 =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max 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 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> 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, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> 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.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Fecher, Gerhard]

As Gavin told you, one does not add a magnetic field but a magnetic energy to 
the up and down parts of the potential.
I just wanted to know whether you thought about the added energy in comparison 
to the magnetic energy of your system.
For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I 
guess the energy added by a field of 8 T will not change the result of a 
calculation.

Note that the symmetry reduction by the magnetic field is not accounted for 
when you do not use an SO calculation.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max 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: Donnerstag, 10. September 2015 09:34
An: A Mailing list for 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 =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: 
wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto: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 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, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>>>
 wrote:

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.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives

Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).
With meu = 58 x 10^-6 eV / T   and B = 8T,   Magnetic Energy added to
my system = 0.000232 eV


And What I found from ground state energies of my system before B
application (-89574.89353469 Ry) and after B application  (-89574.89351208
Ry). Their difference E_before - E_after gives −0.000307496 eV. It means
supposed energy to be added to my system was 0.000232 eV but computational
value is −0.000307496 eV.
I am sorry it seems I am total wrong in replying your answer. Please
correct me.

Many thanks


On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

> As Gavin told you, one does not add a magnetic field but a magnetic energy
> to the up and down parts of the potential.
> I just wanted to know whether you thought about the added energy in
> comparison to the magnetic energy of your system.
> For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I
> guess the energy added by a field of 8 T will not change the result of a
> calculation.
>
> Note that the symmetry reduction by the magnetic field is not accounted
> for when you do not use an SO calculation.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max 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: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for 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 =   -89574.89351208
>
> On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de
> <mailto:fec...@uni-mainz.de>> wrote:
> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [
> wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com<mailto: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 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, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu gs...@crimson.ua.edu>>> wrote:
>
> 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 s

Re: [Wien] EFG dependence on magnetic field

[Fecher, Gerhard]

Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max 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 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

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, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote:

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.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925

[cid:part1.02070908.02000808@crimson.ua.edu]



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SEARCH the MAILING-LIST at:  
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Aftab Khan]

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:
  
 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, mixing
  1 1 2   iatom nlorb, lorb   2 1 2   
iatom nlorb, lorb 8. Bext 1. 0.62487 0. 
direction 
case.indm =-9. Emin cutoff energy 2 number of atoms for 
which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1  
2  1  2  dtto for 2nd atom, repeat NATOM times 0 0 r-index, 
(l,s)index==  
   
 
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-- 
Kind RegardsMuhammad Sajjad Post Doctoral FellowKAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208


On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max 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 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> 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, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> 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.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.
Without B_ext

By the way with B_ext TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max 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 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> 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, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> 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.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction
== == case.indm
= -9. Emin cutoff energy 2 number of atoms for which
density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==


On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo  wrote:

>
> 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.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction
> of Bext in terms of lattice vectors" line in case.inorb. ". Any example
> please or guidance that how to make it.
>
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
>
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

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 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb

2 1 2 iatom nlorb, lorb
8. Bext 1. 0.62487 0. direction 
== == 
case.indm = -9. Emin cutoff energy 2 number of 
atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

2 1 2 dtto for 2nd atom, repeat NATOM times
0 0 r-index, (l,s)index ==
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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?
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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 terms of lattice vectors" line in case.inorb. ". Any example please
or guidance that how to make it.



On Sat, Sep 5, 2015 at 5:18 PM, Gavin Abo  wrote:

> 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 =
>   3  1  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 0. 0. 1. direction ==
> == case.indm = -9. Emin cutoff energy
> 1 number of atoms for which density matrix is calculated 1 1 2 index of
> 1st atom, number of L's, L1
>
>  2  1  2  index of 1st atom, number of L's, L1
>
> 0 0 r-index, (l,s)index ==
>
>  3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001
>
> Am I right?
>
>
> I think your steps look fine, but your inorb and indm files look
> problematic.  You have two iatom lines (natorb of 2) in case.inorb, but you
> only have natorb set for one iatom.  This is likely why you are getting the
> error "forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb".  In case.indm,
> you have two "index of x atom" lines, but you have the "number of atoms"
> line set to 1 instead of 2.
>
> It is also noted that the effect of 8 T might be very small [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html
> ].
>
>
> Can we apply B_ext at some angle say 32 degree with [100]?
>
>
> You should be able to by adjusting the "direction of Bext in terms of
> lattice vectors" line in case.inorb.
>
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

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.  The program searches for file case.vorbup, if it finds 
it, Bext energy is add to Vxc in atomic spheres and in interstitial 
region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf 
(section "4.1 LAPW0 package" on page 6)].


Secondly could you please clarify to me about "adjusting the 
"direction of Bext in terms of lattice vectors" line in case.inorb.". 
Any example please or guidance that how to make it.


For example,

y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]


Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:


1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) 
with octave:


username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: 
http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925





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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 0. 0. 1. direction ==
== case.indm = -9. Emin cutoff energy 1
number of atoms for which density matrix is calculated 1 1 2 index of 1st
atom, number of L's, L1

 2  1  2  index of 1st atom, number of L's, L1

0 0 r-index, (l,s)index ==

 3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001

Am I right?

Can we apply B_ext at some angle say 32 degree with [100]?



On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo  wrote:

> 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/msg01508.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html
> [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
>
> P.S. The image in your email that I received was broken (missing).
>
> On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:
>
>> 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 apply magnetic field at some angle say H is making an angle of 32
>> degree with (100) axis as showmen below?
>>
>> Thank you
>> M. Sajjad
>> KAUST, KSA.
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

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  1.0BROYD/PRATT, mixing
   1 1 2   iatom nlorb, lorb
   2 1 2   iatom nlorb, lorb
   8.  Bext
   0. 0. 1.direction
==

== case.indm =
-9.  Emin cutoff energy
  1number of atoms for which density matrix is 
calculated
  1  1  2  index of 1st atom, number of L's, L1
  2  1  2  index of 1st atom, number of L's, L1
  0  0 r-index, (l,s)index
==
 3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001

Am I right?


I think your steps look fine, but your inorb and indm files look 
problematic.  You have two iatom lines (natorb of 2) in case.inorb, but 
you only have natorb set for one iatom. This is likely why you are 
getting the error "forrtl: severe (59): list-directed I/O syntax error, 
unit 5, file /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb".  
In case.indm, you have two "index of x atom" lines, but you have the 
"number of atoms" line set to 1 instead of 2.


It is also noted that the effect of 8 T might be very small [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html 
].




Can we apply B_ext at some angle say 32 degree with [100]?


You should be able to by adjusting the "direction of Bext in terms of 
lattice vectors" line in case.inorb.
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[Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

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 apply magnetic field at some angle say H is making an angle of 32
degree with (100) axis as showmen below?

Thank you
M. Sajjad
KAUST, KSA.


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

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/msg01508.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html

[4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

P.S. The image in your email that I received was broken (missing).

On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:

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 apply magnetic field at some angle say H is making an 
angle of 32 degree with (100) axis as showmen below?


Thank you
M. Sajjad
KAUST, KSA.


--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.

___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] EFG and MM

[Muhammad Sajjad]

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 some problems to understand it very well.

M. Sajjad


On Thu, Jul 2, 2015 at 4:40 PM, t...@theochem.tuwien.ac.at 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 is
 no total EFG defined for the unit cell. The EFG can be negative or
 positive. Maybe you should read more literature on EFG, e.g.,
 http://www.wien2k.at/reg_user/faq/efg2.pdf

 On Thu, 2 Jul 2015, Muhammad Sajjad wrote:

  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 right?

 M. Sajjad

 On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com
 wrote:
   Dear TranMany 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. How can we select the EFG value for each
 nucleus if it is repeating as in my case like

 :EFG001:Co1EFG =11.74814   *10**21  V
 / m**2
 :EFG001:Co1EFG =11.74810   *10**21  V
 / m**2
 :EFG002:Co2EFG =11.74791   *10**21  V
 / m**2
 :EFG002:Co2EFG =11.74777   *10**21  V
 / m**2
 :EFG003:Ba1EFG =   -15.19830   *10**21  V
 / m**2
 :EFG003:Ba1EFG =   -15.19828   *10**21  V
 / m**2
 Why are the values of EFG for Ba negative? I have run calculation for EFG
 of In using LDA and the out put is again repeating as

 :EFG001:EFG =-0.00432   *10**21  V /
 m**2
 :EFG001:EFG = 0.13141   *10**21  V /
 m**2
 :EFG001:EFG = 0.47071   *10**21  V /
 m**2
 :EFG001:EFG = 2.66825   *10**21  V /
 m**2
 :EFG001:EFG = 3.74518   *10**21  V /
 m**2
 :EFG001:EFG = 3.75462   *10**21  V /
 m**2
 :EFG001:EFG = 3.73242   *10**21  V /
 m**2

 True Regards


 On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote:
   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 are running hybrid functionals?

   :MMIn is the spin magnetic moment inside the sphere surrounding
 nucleus
   with index n. :MMTOT is equal to

   :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

   where mult(n) is the multiplicity of atom n (MULT= in case.struct)

   F. Tran

   On Wed, 1 Jul 2015, Muhammad Sajjad wrote:

 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
 grep :EFG *.scf I got many values
 (given below). It is  confusing which value should be
 selected and for which atom Ba or Co.

 :EFG001:EFG =11.74814
  *10**21  V / m**2
 :EFG001:EFG =11.74810
  *10**21  V / m**2
 :EFG002:EFG =11.74791
  *10**21  V / m**2
 :EFG002:EFG =11.74777
  *10**21  V / m**2
 :EFG003:EFG =   -15.19830
  *10**21  V / m**2
 :EFG003:EFG =   -15.19828
  *10**21  V / m**2
 :EFG004:EFG = 7.27133
  *10**21  V / m**2
 :EFG004:EFG = 7.27130
  *10**21  V / m**2
 :EFG005:EFG = 9.02430
  *10**21  V / m**2
 :EFG005: 

Re: [Wien] EFG and MM

[Muhammad Sajjad]

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. How can we select the EFG value for each
nucleus if it is repeating as in my case like

:EFG001:Co1EFG =11.74814   *10**21  V / m**2
:EFG001:Co1EFG =11.74810   *10**21  V / m**2
:EFG002:Co2EFG =11.74791   *10**21  V / m**2
:EFG002:Co2EFG =11.74777   *10**21  V / m**2
:EFG003:Ba1EFG =   -15.19830   *10**21  V / m**2
:EFG003:Ba1EFG =   -15.19828   *10**21  V / m**2

Why are the values of EFG for Ba negative? I have run calculation for EFG
of In using LDA and the out put is again repeating as

:EFG001:EFG =-0.00432   *10**21  V / m**2
:EFG001:EFG = 0.13141   *10**21  V / m**2
:EFG001:EFG = 0.47071   *10**21  V / m**2
:EFG001:EFG = 2.66825   *10**21  V / m**2
:EFG001:EFG = 3.74518   *10**21  V / m**2
:EFG001:EFG = 3.75462   *10**21  V / m**2
:EFG001:EFG = 3.73242   *10**21  V / m**2

True Regards



On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote:

 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 are running hybrid functionals?

 :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
 with index n. :MMTOT is equal to

 :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

 where mult(n) is the multiplicity of atom n (MULT= in case.struct)

 F. Tran


 On Wed, 1 Jul 2015, Muhammad Sajjad wrote:

  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 grep :EFG
 *.scf I got many values
 (given below). It is  confusing which value should be selected and for
 which atom Ba or Co.

 :EFG001:EFG =11.74814   *10**21  V /
 m**2
 :EFG001:EFG =11.74810   *10**21  V /
 m**2
 :EFG002:EFG =11.74791   *10**21  V /
 m**2
 :EFG002:EFG =11.74777   *10**21  V /
 m**2
 :EFG003:EFG =   -15.19830   *10**21  V /
 m**2
 :EFG003:EFG =   -15.19828   *10**21  V /
 m**2
 :EFG004:EFG = 7.27133   *10**21  V /
 m**2
 :EFG004:EFG = 7.27130   *10**21  V /
 m**2
 :EFG005:EFG = 9.02430   *10**21  V /
 m**2
 :EFG005:EFG = 9.02430   *10**21  V /
 m**2
 :EFG006:EFG = 9.76192   *10**21  V /
 m**2
 :EFG006:EFG = 9.76192   *10**21  V /
 m**2
 :EFG007:EFG = 9.37876   *10**21  V /
 m**2
 :EFG007:EFG = 9.37872   *10**21  V /
 m**2
 :EFG008:EFG = 9.37871   *10**21  V /
 m**2
 :EFG008:EFG = 9.37872   *10**21  V /
 m**2

 Also, am I right that the total local magnetic moment for Co and O will
 be simply obtained by adding for each site like for Co it comes to be 2.43
 + 2.43 = 4.68
 and similarly for O?

 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707

 :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639

 :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640

 :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014

 :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276

 :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897

 :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898

 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6


 --
 Kind Regards
 Muhammad Sajjad
 Post Doctoral Fellow
 KAUST, KSA.


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.

Re: [Wien] EFG and MM

[Muhammad Sajjad]

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 right?

M. Sajjad

On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com wrote:

 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. How can we select the EFG value for each
 nucleus if it is repeating as in my case like

 :EFG001:Co1EFG =11.74814   *10**21  V / 
 m**2
 :EFG001:Co1EFG =11.74810   *10**21  V / 
 m**2
 :EFG002:Co2EFG =11.74791   *10**21  V / 
 m**2
 :EFG002:Co2EFG =11.74777   *10**21  V / 
 m**2
 :EFG003:Ba1EFG =   -15.19830   *10**21  V / 
 m**2
 :EFG003:Ba1EFG =   -15.19828   *10**21  V / 
 m**2

 Why are the values of EFG for Ba negative? I have run calculation for EFG
 of In using LDA and the out put is again repeating as

 :EFG001:EFG =-0.00432   *10**21  V / m**2
 :EFG001:EFG = 0.13141   *10**21  V / m**2
 :EFG001:EFG = 0.47071   *10**21  V / m**2
 :EFG001:EFG = 2.66825   *10**21  V / m**2
 :EFG001:EFG = 3.74518   *10**21  V / m**2
 :EFG001:EFG = 3.75462   *10**21  V / m**2
 :EFG001:EFG = 3.73242   *10**21  V / m**2

 True Regards



 On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote:

 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 are running hybrid functionals?

 :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
 with index n. :MMTOT is equal to

 :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

 where mult(n) is the multiplicity of atom n (MULT= in case.struct)

 F. Tran


 On Wed, 1 Jul 2015, Muhammad Sajjad wrote:

  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 grep :EFG
 *.scf I got many values
 (given below). It is  confusing which value should be selected and for
 which atom Ba or Co.

 :EFG001:EFG =11.74814   *10**21  V /
 m**2
 :EFG001:EFG =11.74810   *10**21  V /
 m**2
 :EFG002:EFG =11.74791   *10**21  V /
 m**2
 :EFG002:EFG =11.74777   *10**21  V /
 m**2
 :EFG003:EFG =   -15.19830   *10**21  V /
 m**2
 :EFG003:EFG =   -15.19828   *10**21  V /
 m**2
 :EFG004:EFG = 7.27133   *10**21  V /
 m**2
 :EFG004:EFG = 7.27130   *10**21  V /
 m**2
 :EFG005:EFG = 9.02430   *10**21  V /
 m**2
 :EFG005:EFG = 9.02430   *10**21  V /
 m**2
 :EFG006:EFG = 9.76192   *10**21  V /
 m**2
 :EFG006:EFG = 9.76192   *10**21  V /
 m**2
 :EFG007:EFG = 9.37876   *10**21  V /
 m**2
 :EFG007:EFG = 9.37872   *10**21  V /
 m**2
 :EFG008:EFG = 9.37871   *10**21  V /
 m**2
 :EFG008:EFG = 9.37872   *10**21  V /
 m**2

 Also, am I right that the total local magnetic moment for Co and O will
 be simply obtained by adding for each site like for Co it comes to be 2.43
 + 2.43 = 4.68
 and similarly for O?

 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707

 :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639

 :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640

 :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014

 :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276

 :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897

 :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898

 :MMTOT: SPIN MAGNETIC 

Re: [Wien] EFG and MM

[Muhammad Sajjad]

Yes Tran
Thank you for valuable suggestions .


On Thu, Jul 2, 2015 at 4:40 PM, t...@theochem.tuwien.ac.at 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 is
 no total EFG defined for the unit cell. The EFG can be negative or
 positive. Maybe you should read more literature on EFG, e.g.,
 http://www.wien2k.at/reg_user/faq/efg2.pdf

 On Thu, 2 Jul 2015, Muhammad Sajjad wrote:

  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 right?

 M. Sajjad

 On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com
 wrote:
   Dear TranMany 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. How can we select the EFG value for each
 nucleus if it is repeating as in my case like

 :EFG001:Co1EFG =11.74814   *10**21  V
 / m**2
 :EFG001:Co1EFG =11.74810   *10**21  V
 / m**2
 :EFG002:Co2EFG =11.74791   *10**21  V
 / m**2
 :EFG002:Co2EFG =11.74777   *10**21  V
 / m**2
 :EFG003:Ba1EFG =   -15.19830   *10**21  V
 / m**2
 :EFG003:Ba1EFG =   -15.19828   *10**21  V
 / m**2
 Why are the values of EFG for Ba negative? I have run calculation for EFG
 of In using LDA and the out put is again repeating as

 :EFG001:EFG =-0.00432   *10**21  V /
 m**2
 :EFG001:EFG = 0.13141   *10**21  V /
 m**2
 :EFG001:EFG = 0.47071   *10**21  V /
 m**2
 :EFG001:EFG = 2.66825   *10**21  V /
 m**2
 :EFG001:EFG = 3.74518   *10**21  V /
 m**2
 :EFG001:EFG = 3.75462   *10**21  V /
 m**2
 :EFG001:EFG = 3.73242   *10**21  V /
 m**2

 True Regards


 On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote:
   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 are running hybrid functionals?

   :MMIn is the spin magnetic moment inside the sphere surrounding
 nucleus
   with index n. :MMTOT is equal to

   :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

   where mult(n) is the multiplicity of atom n (MULT= in case.struct)

   F. Tran

   On Wed, 1 Jul 2015, Muhammad Sajjad wrote:

 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
 grep :EFG *.scf I got many values
 (given below). It is  confusing which value should be
 selected and for which atom Ba or Co.

 :EFG001:EFG =11.74814
  *10**21  V / m**2
 :EFG001:EFG =11.74810
  *10**21  V / m**2
 :EFG002:EFG =11.74791
  *10**21  V / m**2
 :EFG002:EFG =11.74777
  *10**21  V / m**2
 :EFG003:EFG =   -15.19830
  *10**21  V / m**2
 :EFG003:EFG =   -15.19828
  *10**21  V / m**2
 :EFG004:EFG = 7.27133
  *10**21  V / m**2
 :EFG004:EFG = 7.27130
  *10**21  V / m**2
 :EFG005:EFG = 9.02430
  *10**21  V / m**2
 :EFG005:EFG = 9.02430
  *10**21  V / m**2
 :EFG006:EFG = 9.76192
  *10**21  V / m**2
 :EFG006:EFG = 9.76192
  *10**21  V / m**2
 :EFG007:EFG

Re: [Wien] EFG and MM

[tran]

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 are running hybrid functionals?

:MMIn is the spin magnetic moment inside the sphere surrounding nucleus
with index n. :MMTOT is equal to

:MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT

where mult(n) is the multiplicity of atom n (MULT= in case.struct)

F. Tran

On Wed, 1 Jul 2015, Muhammad Sajjad wrote:


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 grep :EFG *.scf I got many 
values
(given below). It is  confusing which value should be selected and for which 
atom Ba or Co.

:EFG001:EFG =11.74814   *10**21  V / m**2
:EFG001:EFG =11.74810   *10**21  V / m**2
:EFG002:EFG =11.74791   *10**21  V / m**2
:EFG002:EFG =11.74777   *10**21  V / m**2
:EFG003:EFG =   -15.19830   *10**21  V / m**2
:EFG003:EFG =   -15.19828   *10**21  V / m**2
:EFG004:EFG = 7.27133   *10**21  V / m**2
:EFG004:EFG = 7.27130   *10**21  V / m**2
:EFG005:EFG = 9.02430   *10**21  V / m**2
:EFG005:EFG = 9.02430   *10**21  V / m**2
:EFG006:EFG = 9.76192   *10**21  V / m**2
:EFG006:EFG = 9.76192   *10**21  V / m**2
:EFG007:EFG = 9.37876   *10**21  V / m**2
:EFG007:EFG = 9.37872   *10**21  V / m**2
:EFG008:EFG = 9.37871   *10**21  V / m**2
:EFG008:EFG = 9.37872   *10**21  V / m**2

Also, am I right that the total local magnetic moment for Co and O will be 
simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 
= 4.68
and similarly for O?

:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707

:MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639

:MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640

:MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014

:MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276

:MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897

:MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898

:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6


--
Kind Regards
Muhammad Sajjad 
Post Doctoral Fellow
KAUST, KSA.

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[Wien] EFG and MM

[Muhammad Sajjad]

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 grep :EFG
*.scf I got many values (given below). It is  confusing which value should
be selected and for which atom Ba or Co.

:EFG001:EFG =11.74814   *10**21  V / m**2
:EFG001:EFG =11.74810   *10**21  V / m**2
:EFG002:EFG =11.74791   *10**21  V / m**2
:EFG002:EFG =11.74777   *10**21  V / m**2
:EFG003:EFG =   -15.19830   *10**21  V / m**2
:EFG003:EFG =   -15.19828   *10**21  V / m**2
:EFG004:EFG = 7.27133   *10**21  V / m**2
:EFG004:EFG = 7.27130   *10**21  V / m**2
:EFG005:EFG = 9.02430   *10**21  V / m**2
:EFG005:EFG = 9.02430   *10**21  V / m**2
:EFG006:EFG = 9.76192   *10**21  V / m**2
:EFG006:EFG = 9.76192   *10**21  V / m**2
:EFG007:EFG = 9.37876   *10**21  V / m**2
:EFG007:EFG = 9.37872   *10**21  V / m**2
:EFG008:EFG = 9.37871   *10**21  V / m**2
:EFG008:EFG = 9.37872   *10**21  V / m**2


Also, am I right that the total local magnetic moment for Co and O will be
simply obtained by adding for each site like for Co it comes to be 2.43 +
2.43 = 4.68 and similarly for O?

:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707

:MMI001: MAGNETIC MOMENT IN SPHERE 1 *(Co)* = 2.42639

:MMI002: MAGNETIC MOMENT IN SPHERE 2 *(Co)* = 2.42640

:MMI005: MAGNETIC MOMENT IN SPHERE 5 *(O) * = 0.01014

:MMI006: MAGNETIC MOMENT IN SPHERE 6 *(O) * = -0.00276

:MMI007: MAGNETIC MOMENT IN SPHERE 7 *(O) * = 0.07897

:MMI008: MAGNETIC MOMENT IN SPHERE 8 *(O) * = 0.07898

:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6

-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] EFG orientation divergence in supercell calculations

[Alexander Korthaus]

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 make sense for the
original structure and the equivalent cell in P1, EFG orientations obtained
from supercell calculations turn out to point in quite different directions.
In SG-139 Vzz points along the crystallographic c-axis for both of the two
inequivalent Aluminum sites. In SG-123 however, two different orientations
of Vzz are found for the Aluminum atoms, one pointing along and one
perpendicular to the c-axis. I've experienced this behaviour for quite a few
different structures and lattices besides BaAl4. It is always the supercell
calclulations showing the ,wrong' EFG directions. I attached two files to
this email, each showing the last iteration step from the scf file for the
original structure (SG_139.txt) and the superstructure (SG_123.txt). I would
appreciate it a lot if anyone could help me figure out what I'm doing wrong.

 

Thanks in advance,

best regards,

Alex Korthaus

:ITE026: 26. ITERATION
-

:NATO :   10 INDEPENDENT AND   40 TOTAL ATOMS IN UNITCELL
   SUBSTANCE: BaAl4   

   LATTICE  = P   
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS= 17.23903 17.23903 21.297211.5711.5711.571
:VOL  : UNIT CELL VOLUME =6329.19029
   MODE OF CALCULATION IS   = RELA
   NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:  144  144  180 Factor: 2.00
   ATOMNUMBER=  1 Al VCOUL-ZERO =  0.37835E+00
:EFG001:EFG =-2.06020   *10**21  V / m**2
   V20  TOT/SRF= 0.89209 0.01404
   V22  TOT/SRF=-1.54515-0.02432
   V22M TOT/SRF=-0.2 0.0
   V21  TOT/SRF= 0.0 0.0
   V21M TOT/SRF= 0.0 0.0

 -2.06020   -0.20.0   -2.060200.00.0
 -0.21.030110.00.01.030110.0
  0.00.01.030090.00.01.03009

 MAIN DIRECTIONS OF THE EFG   1. -0.  0.
  0.  1.  0.
  0.  0.  1.
:ANG001:  ANGLE WITH OLD X-AXIS = 0.0

:ETA001: ASYMM. ETA = 0.1


   ATOMNUMBER=  2 Al VCOUL-ZERO =  0.37835E+00
:EFG002:EFG =-2.06023   *10**21  V / m**2
   V20  TOT/SRF= 0.89203 0.01404
   V22  TOT/SRF=-1.54522-0.02432
   V22M TOT/SRF= 0.2-0.0
   V21  TOT/SRF= 0.0 0.0
   V21M TOT/SRF= 0.0 0.0

 -2.060230.20.0   -2.060230.00.0
  0.21.030210.00.01.030210.0
  0.00.01.030030.00.01.03003

 MAIN DIRECTIONS OF THE EFG   1.  0.  0.
 -0.  1.  0.
  0.  0.  1.
:ANG002:  ANGLE WITH OLD X-AXIS = 0.0

:ETA002: ASYMM. ETA = 0.9


   ATOMNUMBER=  3 Al VCOUL-ZERO =  0.37162E+00
:EFG003:EFG =-0.62549   *10**21  V / m**2
   V20  TOT/SRF=-0.54169 0.03177
   V22  TOT/SRF= 0.0 0.0
   V22M TOT/SRF= 0.0 0.0
   V21  TOT/SRF= 0.0 0.0
   V21M TOT/SRF= 0.0 0.0

  0.312750.00.00.312750.00.0
  0.00.312750.00.00.312750.0
  0.00.0   -0.625490.00.0   -0.62549

 MAIN DIRECTIONS OF THE EFG   1.  0.  0.
  0.  1.  0.
  0.  0.  1.
:ANG003:  ANGLE WITH OLD X-AXIS = 0.0

:ETA003: ASYMM. ETA = 0.0


   ATOMNUMBER=  4 Al VCOUL-ZERO =  0.37162E+00
:EFG004:EFG =-0.62550   *10**21  V / m**2
   V20  TOT/SRF=-0.54170 0.03177
   V22 

Re: [Wien] EFG + ETA calculation

[Marcelo Barbosa]

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 by In, whose ions are 3+ as 
the Ga ones.
However, the electric field gradient is measured after the decay, so it is 
measured in the Cd ions.

Ga2O3 has two Ga sites, octahedral and tetrahedral.
Previous studies in binary oxides using In have shown a preference for In to 
occupy undisturbed cation sites and in cases where an octahedral and a 
tetrahedral sites are present, they have a tendency to go to the octahedral 
site.
In fact, InGaO3 has been reported to have the structure of Ga2O3 with the In 
occupying the octahedral site.
Moreover, the octahedral Ga site in Ga2O3 has a bigger distance to the 
near-neighbors than the tetrahedral site.

With all this information, the most likely scenario is for the In probes to go 
to the octahedral Ga site in Ga2O3 and then they decay to Cd, thus the need to 
simulate the electric field gradient of Cd in the octahedral Ga site.

I haven’t calculated the electronic bands, so I don’t know if there is an 
“impurity” band, but I will look for it.

Isn’t GGA+U or hybrid functionals supposed to change the electric field 
gradient values, or you think the differences are not important in this case?

Once again, thanks for your help,
Marcelo

 On 03/02/2015, at 17:04, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 
 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=1 is to be expected ??
 
 Cd at an interstitial site ? I'm not sure if a Cd2+ ion really wants to 
 substitute Ga3+.
 Is your cell metallic ?
 Do you find an inpurity band ?
 
 
 Am 03.02.2015 um 11:49 schrieb Marcelo Barbosa:
 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 for your help,
 Marcelo
 
 On 03/02/2015, at 06:43, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 
 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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
 - use onsite-exact-exchange / hybrid functionals for those orbits?
 - use hybrid functionals for all electrons?
 or do you think these different options won’t change the ETA?
 
 Best regards,
 Marcelo Barbosa
 ___
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 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 
 
 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 ___
 Wien mailing list
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 ___
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 
 
 -- 
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
 ___
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Re: [Wien] EFG + ETA calculation

[Peter Blaha]

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 compare positions and distances 
before/after relaxation.
An ideal octahedra should have Vzz and eta=0. Is your Vzz very small ? 
In this case Vyy and Vxx can have any value and eta is arbitrary, i.e. 
even very small changes in the electronic structure/geometry change eta 
from 0 to 1.

Can you relate the 3 axis of the EFG to the nearest neighbors ?



Am 04.02.2015 um 18:40 schrieb Marcelo Barbosa:

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 by In, whose ions are 3+ as 
the Ga ones.
However, the electric field gradient is measured after the decay, so it is 
measured in the Cd ions.

Ga2O3 has two Ga sites, octahedral and tetrahedral.
Previous studies in binary oxides using In have shown a preference for In to 
occupy undisturbed cation sites and in cases where an octahedral and a 
tetrahedral sites are present, they have a tendency to go to the octahedral 
site.
In fact, InGaO3 has been reported to have the structure of Ga2O3 with the In 
occupying the octahedral site.
Moreover, the octahedral Ga site in Ga2O3 has a bigger distance to the 
near-neighbors than the tetrahedral site.

With all this information, the most likely scenario is for the In probes to go 
to the octahedral Ga site in Ga2O3 and then they decay to Cd, thus the need to 
simulate the electric field gradient of Cd in the octahedral Ga site.

I haven’t calculated the electronic bands, so I don’t know if there is an 
“impurity” band, but I will look for it.

Isn’t GGA+U or hybrid functionals supposed to change the electric field 
gradient values, or you think the differences are not important in this case?

Once again, thanks for your help,
Marcelo


On 03/02/2015, at 17:04, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

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=1 is to be expected ??

Cd at an interstitial site ? I'm not sure if a Cd2+ ion really wants to 
substitute Ga3+.
Is your cell metallic ?
Do you find an inpurity band ?


Am 03.02.2015 um 11:49 schrieb Marcelo Barbosa:

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 for your help,
Marcelo


On 03/02/2015, at 06:43, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

Re: [Wien] EFG + ETA calculation

[Peter Blaha]

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 relaxation.


Am 04.02.2015 um 18:40 schrieb Marcelo Barbosa:

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 by In, whose ions are 3+ as 
the Ga ones.
However, the electric field gradient is measured after the decay, so it is 
measured in the Cd ions.

Ga2O3 has two Ga sites, octahedral and tetrahedral.
Previous studies in binary oxides using In have shown a preference for In to 
occupy undisturbed cation sites and in cases where an octahedral and a 
tetrahedral sites are present, they have a tendency to go to the octahedral 
site.
In fact, InGaO3 has been reported to have the structure of Ga2O3 with the In 
occupying the octahedral site.
Moreover, the octahedral Ga site in Ga2O3 has a bigger distance to the 
near-neighbors than the tetrahedral site.

With all this information, the most likely scenario is for the In probes to go 
to the octahedral Ga site in Ga2O3 and then they decay to Cd, thus the need to 
simulate the electric field gradient of Cd in the octahedral Ga site.

I haven’t calculated the electronic bands, so I don’t know if there is an 
“impurity” band, but I will look for it.

Isn’t GGA+U or hybrid functionals supposed to change the electric field 
gradient values, or you think the differences are not important in this case?

Once again, thanks for your help,
Marcelo


On 03/02/2015, at 17:04, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

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=1 is to be expected ??

Cd at an interstitial site ? I'm not sure if a Cd2+ ion really wants to 
substitute Ga3+.
Is your cell metallic ?
Do you find an inpurity band ?


Am 03.02.2015 um 11:49 schrieb Marcelo Barbosa:

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 for your help,
Marcelo


On 03/02/2015, at 06:43, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
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Re: [Wien] EFG + ETA calculation

[Peter Blaha]

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=1 is to be expected ??


Cd at an interstitial site ? I'm not sure if a Cd2+ ion really wants to 
substitute Ga3+.

Is your cell metallic ?
Do you find an inpurity band ?


Am 03.02.2015 um 11:49 schrieb Marcelo Barbosa:

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 for your help,
Marcelo


On 03/02/2015, at 06:43, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:

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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
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Re: [Wien] EFG + ETA calculation

[Marcelo Barbosa]

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 for your help,
Marcelo

 On 03/02/2015, at 06:43, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 
 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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
 - use onsite-exact-exchange / hybrid functionals for those orbits?
 - use hybrid functionals for all electrons?
 or do you think these different options won’t change the ETA?
 
 Best regards,
 Marcelo Barbosa
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 -- 
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
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Re: [Wien] EFG + ETA calculation

[Peter Blaha]

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 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 for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] EFG + ETA calculation

[Marcelo Barbosa]

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 for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
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[Wien] EFG orientation in crystal structure

[Alex]

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 to that point. The crystal structure I'm working on is hexagonal

and contains only one crystallographic Ga site. The Ga atoms form triangular

units in the structure, thus it would not make sense if the efg main
directions

pointed in the same direction for each Ga atom within a Ga3-unit. The
orthogonal

efg coordinate system needs to be turned by 120 degrees towards the
neighbouring

Ga atom.

 

Looking at the output2 file, I find a section where the local rotation
matrix

is listed for each site followed by a number of matrices consisting of only
zeros,

ones and negative ones, each applying for a certain atom position. I assume
that these

matrices contain the desired information, but I unfortunately have no clue
how

to use them. If there is anybody who knows how to solve this problem I would

really appreciate your help.

 

Thanks in advance,

best regards,

Alex

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Re: [Wien] EFG orientation in crystal structure

[Peter Blaha]

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 several EQUIVALENT atoms, all results (EFG, QTLs) are for 
the FIRST one, listed in case.struct,


case.output2 also lists symmetry operations (matrices) which transform 
these equivalent atoms into each other, but I don't think that this 
concerns you at all.


If your symmetry is low enough, it could be that the EFG points in some 
arbitrary direction. Information about this is found in case.scf.


On 09/26/2014 10:55 AM, Alex wrote:

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 to that point. The crystal structure I'm working on is hexagonal

and contains only one crystallographic Ga site. The Ga atoms form triangular

units in the structure, thus it would not make sense if the efg main
directions

pointed in the same direction for each Ga atom within a Ga3-unit. The
orthogonal

efg coordinate system needs to be turned by 120 degrees towards the
neighbouring

Ga atom.

Looking at the output2 file, I find a section where the local rotation
matrix

is listed for each site followed by a number of matrices consisting of
only zeros,

ones and negative ones, each applying for a certain atom position. I
assume that these

matrices contain the desired information, but I unfortunately have no
clue how

to use them. If there is anybody who knows how to solve this problem I would

really appreciate your help.

Thanks in advance,

best regards,

Alex



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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] EFG calculation

[xiao.jianp...@bccms.uni-bremen.de]

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 any advices and explanation for these. Thanks very much!


All the best
Jianping

[Wien] EFG calculation

[Rocquefelte]

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 atoms 
are quite similar in terms of charge.

Best Regards

Xavier


Le 18/10/2012 11:24, xiao.jianping at bccms.uni-bremen.de a ?crit :
 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 any advices and explanation for these. Thanks very much!


 All the best
 Jianping

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[Wien] EFG contributions (valence/lattice) in WIEN2K

[Dimitri Bogdanovski]

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 / Institute of Inorganic 
Chemistry, RWTH Aachen University

AC-Nebengeb?ude (Geb?ude 2010) / AC secondary building (building 2010)
Raum/room N112

Landoltweg 1
D-52074 Aachen


On 25/07/2012 13:05, Stefaan Cottenier wrote:
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).

Furthermore, the vector files from the regular run should still be
available/accessible. Either start your separate lapw2 run from the same
host if you run on a personal cluster, or add the lapw2 run immediately
after the regular run (i.e. in the same job script) if you run on a
centralized cluster with scheduler.

Changing TOT to EFG is not necessary anymore, you can simply add the
-efg switch to lapw2: 'x lapw2 -p -efg +otheroptions'

Stefaan


On 25/07/2012 12:57, Dimitri Bogdanovski wrote:
 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 the EFG is then given
 as the total V_ZZ contribution.

 Apparently, one can obtain the lattice and valence contributions to
 V_ZZ^tot by using the switch EFG in the case.in2 file and then
 running lapw2 (single program). The contributions are supposedly
 given in the case.output2 file.

 However, when I tried this, lapw2 was aborted with the following
 error message:

 Error in LAPW2 'l2main' - error reading parallel vectors

 The normal, i.e. full SCF cycle with the TOT switch in case.in2 was
 carried out without any problems, this just happens when I try to run
 lapw2 (several cases).

 Support would be much appreciated.

 Regards, Dimitri Bogdanovski

[Wien] EFG contributions (valence/lattice) in WIEN2K

[Dimitri Bogdanovski]

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 the EFG is then given as the total V_ZZ 
contribution.

Apparently, one can obtain the lattice and valence contributions to V_ZZ^tot by 
using the switch EFG in the case.in2 file and then running lapw2 (single 
program). The contributions are supposedly given in the case.output2 file.

However, when I tried this, lapw2 was aborted with the following error message:

Error in LAPW2
 'l2main' - error reading parallel vectors

The normal, i.e. full SCF cycle with the TOT switch in case.in2 was carried 
out without any problems, this just happens when I try to run lapw2 (several 
cases).

Support would be much appreciated.

Regards,
Dimitri Bogdanovski



-- 
Dimitri Bogdanovski

Moderne Strukturanalytik komplexer chemischer Systeme (AK Haarmann) / Junior 
Research Group for Modern Structure Analysis 

Institut f?r Anorganische Chemie  der RWTH Aachen / Institute of Inorganic 
Chemistry, RWTH Aachen University

AC-Nebengeb?ude (Geb?ude 2010) / AC secondary building (building 2010)
Raum/room N112

Landoltweg 1
D-52074 Aachen

[Wien] EFG contributions (valence/lattice) in WIEN2K

[Stefaan Cottenier]

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).

Furthermore, the vector files from the regular run should still be 
available/accessible. Either start your separate lapw2 run from the same 
host if you run on a personal cluster, or add the lapw2 run immediately 
after the regular run (i.e. in the same job script) if you run on a 
centralized cluster with scheduler.

Changing TOT to EFG is not necessary anymore, you can simply add the 
-efg switch to lapw2: 'x lapw2 -p -efg +otheroptions'

Stefaan


On 25/07/2012 12:57, Dimitri Bogdanovski wrote:
 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 the EFG is then given
 as the total V_ZZ contribution.

 Apparently, one can obtain the lattice and valence contributions to
 V_ZZ^tot by using the switch EFG in the case.in2 file and then
 running lapw2 (single program). The contributions are supposedly
 given in the case.output2 file.

 However, when I tried this, lapw2 was aborted with the following
 error message:

 Error in LAPW2 'l2main' - error reading parallel vectors

 The normal, i.e. full SCF cycle with the TOT switch in case.in2 was
 carried out without any problems, this just happens when I try to run
 lapw2 (several cases).

 Support would be much appreciated.

 Regards, Dimitri Bogdanovski

[Wien] EFG

[Rocquefelte]

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 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.





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[Wien] EFG

[Stefaan Cottenier]

   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-symmetry sites, for which 
the EFG is necessarily zero. For such sites, the :EFGxxx label is not 
printed in case.scf.

Stefaan

[Wien] EFG

[van...@urisan.tche.br]

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.

[Wien] EFG

[Hui Wang]

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 usually true 
during the convergence check of RKM or kmesh, espeically for magnetic system?
(2) Whether it's true or not, how to calculate EFG ? I checked userguide, 
it said 'EFG' in case.in2 will computes decomposition of electric field 
gradient (EFG), contributions from inside spheres (the total EFG is computed in 
lapw0), set automatically by switch -efg.  But my question is: even I used 
'TOT' in case.in2, there are still :EFG*** result in case.scf , so if I wanna 
get EFG, do I need to switch on 'EFG' in case.in2 ? do i need other parameters 
to get the EFG result? 
 Thanks a lot:)
 
Yours sincerely:
Hui 

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[Wien] EFG

[Stefaan Cottenier]

 (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 
 for magnetic system?*

Yes, it is true. However, it is not a law of nature, rather a rule of
thumb. Best is to monitor the convergence of the quantity you are
interested in. But if this is not possible in a small test cell, then
monitoring an EFG is 'usually' (again...) a safe choice.

 **(2) Whether it's true or not, how to calculate EFG ? I checked 
 userguide, it said 'EFG' in case.in2 will computes decomposition of 
 electric field gradient (EFG), contributions from inside spheres (the 
 total EFG is computed in lapw0), set automatically by switch -efg.  *But 
 my question is: even I used 'TOT' in case.in2, there are still :EFG*** 
 result in case.scf , so if I wanna get EFG, do I need to switch on 'EFG' 
 in case.in2 ? do i need other parameters to get the EFG result? *

The EFG is always calculated, and it's main component is printed as
:EFGxxx in case.scf. The EFG (-efg) switch in case.in2 is meant for
further analysis of the EFG. It is not useful for convergence studies.

Stefaan

[Wien] EFG and total energy

[Lisa Siggelkow]

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 start in the Wien2k user's guide. Then i tried
the examples in Chapter 6 of the step-by-step introduction given by Stefaan
Cottenier. As far as I see i did everything exactly as described in the
text, nevertheless i didn't succeed in reproducing the given results for
example in Figure 6.2. E.g. for RmtKmax=7 and 912 k-points i obtained an EFG
= 9.06*10^21 V/m2 (in the figure it is EFG = 8.1*10^21 V/m2) and the values
of the total energy vary about 0.01 Ry from the given values. 

Consequently i wanted to try a different example and chose the body-centered
tetragonal In as this is the example in the explanations concerning the EFG.
Again, the EFG calculated was around EFG=1.5*10^21 V/m2; while it should be
= 3.72*10^21 V/m2.

 

Do you have any idea what i am doing wrong? If you need more informations
about my calculations, i will give them any time.

 

Thank you,

 

Lisa Siggelkow

 

 

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[Wien] EFG printout in Wien2k

[Peter Blaha]

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 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 directions of the conventional lattice. I thought V_{11}=V_{aa}, 
 V_{22}=V_{bb} and V_{33}=V_{cc}, (assuming all off-diagonal components 
 are zero), but it is not true in some cases. As a example, one Ba site 
 with mm2 site symmetry has  V_{11}=6, V_{22}=6 and V_{33}=-12,  but the 
 other Ba site with 2/m.. site symmetry has V_{11}=6, V_{22}=-12 and 
 V_{33}=6, however they should have the same EFGs, so it seems to me that 
 the printout of the EFGs depends on the site symmetry of the specific 
 site. But I don't know how the site symmetry determines the printout of 
 EFG in wien2k. Does anyone has experience with this. Any suggestion is 
 highly appreciated. Thanks very much.
  
 Best,
 Zhiping Yin
  
 PHD Candidate
 Department of Physics,
 UC Davis,
 U S A
 
 
 
 
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-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] EFG printout in Wien2k

[Stefaan Cottenier]

 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
 directions of the conventional lattice. I thought V_{11}=V_{aa},
 V_{22}=V_{bb} and V_{33}=V_{cc}, (assuming all off-diagonal components are
 zero), but it is not true in some cases. As a example, one Ba site with mm2
 site symmetry has  V_{11}=6, V_{22}=6 and V_{33}=-12,  but the other Ba site
 with 2/m.. site symmetry has V_{11}=6, V_{22}=-12 and V_{33}=6, however they
 should have the same EFGs, so it seems to me that the printout of the EFGs
 depends on the site symmetry of the specific site. But I don't know how the
 site symmetry determines the printout of EFG in wien2k. Does anyone has
 experience with this. Any suggestion is highly appreciated. Thanks very
 much.

You are probably looking at the following part of case.scf :

---
:EFG002:EFG =-3.89937   *10**21  V / m**2
V20  TOT/SRF= 1.56360 0.02547
V22  TOT/SRF= 2.99663-0.02199
V22M TOT/SRF= 0.0 0.0
V21  TOT/SRF= 0.0 0.0
V21M TOT/SRF= 0.0 0.0

   2.093890.00.02.093890.0  
0.0
   0.0   -3.899370.00.0   -3.89937  
0.0
   0.00.01.805490.00.0  
1.80549

  MAIN DIRECTIONS OF THE EFG   1.  0.  0.
   0.  1.  0.
   0.  0.  1.
:ANG002:  ANGLE WITH OLD X-AXIS = 0.0

:ETA002: ASYMM. ETA = 0.07396
---

The matrix at the right-hand side gives Vxx, Vyy and Vzz (or  
Vaa-Vbb-Vcc or V11-V22-V33, whatever notation you like) in the  
principal axis system. However, it does not label the axes according  
to the usual convention that abs(Vzz) should be larger than the other  
two components. That is probably your confusion. But look at :EFGxxx,  
that number is the conventional Vzz (there is a keyword :VZZxxx as  
well, which is the same quantity but only inside the muffin tin  
spheres). Also :ETAxxx is calculated according to the proper  
assignment of the axis labels.

Stefaan


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