[Wien] electron density maps for several unit cells

[Luc Fruchter]

Thanks for your help.

Indeed, I could compute the 3 x 3 (x,y) plane using 4 x 4 x 6 
(nxsh,nysh,nzsh) nearest neighbor cells in case.in5 (manual page 175).



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Re: [Wien] electron density maps for several unit cells

[Peter Blaha]

For sure this is an error in your case.in5.

When you specify a plane larger than the first unit cell, you need to 
increase the corresponding "repetition numbers".


PS: When you do a calculation with -orb, you have to use a "magnetic" 
(spin-polarized) setup.But when you want zero magnetization, you can 
save time usingrunsp_c_lapw -orb 


--
Luc Fruchter  wrote:
(Using Wien2k 19.1)

I try to compute the electron density for Sr2RhO4, from a non-mag, orb + 
SOC, scf cycle.


After computing case.clmval for some energy range, using lapw2 (-up 
-so), the electron density in a RhO2 crystallographic plane containing 
several unit cells invariably displays different densities for atoms 
which should be equivalent (postcript figures attached).  No matter the 
grid spacing in case.in5 or the number of unit cells: half of the plane 
displays smoothed electron density.
It is not a plotting problem, as checked with different graphic 
programs. Plots over only one unit cell, however, display correct, 
similar densities for equivalent atoms.
I could reconstruct the density for several unit cells from such data, 
but is there no way to obtain it directly from the appropriate grid ?



--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Electron density plot in 111&110 plane.

[Gavin Abo]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08516.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08572.html

On 10/3/2017 3:14 AM, Krishnaveni. S wrote:

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane 
is given user guide.Without using X_Crysden,how to change case.in5 
file to plot electron density for 110,&111plane.

Thanks all in advance.

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[Wien] Electron density plot in 111&110 plane.

[Krishnaveni. S]

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane is
given user guide.Without using X_Crysden,how to change case.in5 file to
plot electron density for 110,&111plane.
Thanks all in advance.
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[Wien] Electron Density

[shima pourrad]

Dear Wien2k developers

I want to calculate the electron density on a Hexagonal supercell of
Bi2Se3, with wien version 14.2 .
Typically ,  I select one layer perpendicular c-crystallography and
accomplish El.Dense completely, finally select the “rhoplot” and tick
“3D-plot” to draw 3D-electron density .
 1.Are the numerics on z-axis identical Rho(z) ? and is Rho(z) equal to
integration of the square of wave-function on X-Y plane at the specified z? For
which range or interval?
2.Can we change this integration range and determine a desirable range?

For example I want to calculate electron density of layers of supercell
just around the Gamma point, in range about 10 mev.
3.Which file we must edit  for this issue? And how?
4.And is MBJ better than PBE for electron density calculations?
5.The case.rho contain several columns of numerics, which quantity is
presented by each column?

Please help me.

Sincerely

Shima M.pourrad
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Re: [Wien] electron density

[tran]

Hi,

If the 1st keyword of the 2nd line in case.in0 is R2V, then
the xc-potential is written in case.r2v. This is the same for
GGA and mBJ. In addition, for mBJ, lapw0 is called a 2nd time with
option -grr to calculate the average of grad(rho)/rho, but
case.r2v_grr is not used.

For the electron density you can use "x lapw2 (-c -up/dn) -all X Y",
where X and Y (in Ry) define the energy range (not with respect to
Fermi energy).

F. Tran

On Mon, 4 Aug 2014, mohamadreza sahmani wrote:


Dear Wien2k developers and users
1. How exchange-correlation (r2v) in GGA method differs with r2v and r2v_grr in 
mBJ method?
2. How to select E-range for lapw2 for electron density? (In other words, is 
the energy compared to fermi energy?) What's the unit of energy (Ry or eV) here?

Thanks
Reza Sahmani, University of Mohaghegh, Iran



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[Wien] electron density

[mohamadreza sahmani]

Dear Wien2k developers and users
1. How exchange-correlation (r2v) in GGA method differs with r2v and
r2v_grr in mBJ method?
2. How to select E-range for lapw2 for electron density? (In other words,
is the energy compared to fermi energy?) What's the unit of energy (Ry or
eV) here?

Thanks
Reza Sahmani, University of Mohaghegh, Iran
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[Wien] electron density plot

[Martin Kroeker]

Also make sure that you have switched on the right "lighting mode" in
xcrysden (check the FAQ at www.xcrysden.org)
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] electron density plot

[Víctor Luaña Cabal]

On Sat, Feb 08, 2014 at 11:51:41PM +0330, mohamadreza sahmani wrote:
> Dear Wien2k developers and users
> I want to plot electron density (2D) of a structure by XCrysDen.
> After following the procedure given in wien2k user guide, just a
> "Thermometer" Box appears. I want a plot like those depicted in Koller
> et al. (2011) [Merits and limits of mBJ exchange potential]
> Thanks
> Reza Sahmani, University of Mohaghegh, Iran

Dear Reza,

Electron density in crystals, QTAIM analysis, electron density laplacian,
Bader topology. maybe you will find useful the critic2 code. Look
.

Best regards,
Víctor Luaña
--
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|^.^|
+---!OO--\_/--OO!--+---
!Dr.Víctor Luaña   !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491  fax: +34-985-103125   !
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Re: [Wien] electron density plot

[tran]

Maybe you need to select an appropriate range of values
for the electron density.

On Sat, 8 Feb 2014, mohamadreza sahmani wrote:


Dear Wien2k developers and users
I want to plot electron density (2D) of a structure by XCrysDen.
After following the procedure given in wien2k user guide, just a
"Thermometer" Box appears. I want a plot like those depicted in Koller
et al. (2011) [Merits and limits of mBJ exchange potential]
Thanks
Reza Sahmani, University of Mohaghegh, Iran
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[Wien] electron density plot

[mohamadreza sahmani]

Dear Wien2k developers and users
I want to plot electron density (2D) of a structure by XCrysDen.
After following the procedure given in wien2k user guide, just a
"Thermometer" Box appears. I want a plot like those depicted in Koller
et al. (2011) [Merits and limits of mBJ exchange potential]
Thanks
Reza Sahmani, University of Mohaghegh, Iran
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Re: [Wien] Electron density help

[Tomas Kana]

Dear Mamta,

If you want to increase margins of your plane, you must increase the 
distance of 

X-end and Y-end of the plane from the origin. 

See the usersguide http://www.wien2k.at/reg_user/textbooks/usersguide.pdf 

at page 127 and 128 or my recent post: 

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-May/018984.html

Best regards 

Tomas 




-- Původní zpráva --
Od: Mamta Chauhan 
Datum: 24. 5. 2013
Předmět: [Wien] Electron density help

"




Dear users,


In electron density plots. I am using case.in5 file to select a plane. but I
am not aware how to increase margins of plane as we do in x-crysden.Kindly, 
help and suggest me in this regard.


With thanks and regards,

mamta 


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[Wien] Electron density help

[Mamta Chauhan]

Dear users,

In electron density plots. I am using case.in5 file to select a plane. but
I am not aware how to increase margins of plane as we do in
x-crysden.Kindly, help and suggest me in this regard.

With thanks and regards,
mamta
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[Wien] electron density

[idris.09 idris]

i tried to calculate it for 110 plane using xcrysden but i think 110 plane
was not really selected beacuse i got error. i request you to please send
me the file .in5 for 110 plane

thanks
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Re: [Wien] electron density plot help

[Yasir Ali]

First run or click "x lapw2"
then edit " case.in5" and select your desirable plane. If you go through 
default values it still work.
then run or click on "x lapw5"
finally click on "rhoplot" and select contour or 3d plot and click on "plot 
electron densiity plot"


 

Regards: 
Yasir Ali
yasiralikhan...@yahoo.com



 From: Mamta Chauhan 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, May 22, 2013 2:21 PM
Subject: [Wien] electron density plot help
 


 Dear users,

I am new to calculate electron density plot. Please tell me the procedure how 
to plot electron density and suggest me some tips. 

Although, we tried our level best but were not able to see the preview in 
xcrsden.

Thanks,
mamta

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Re: [Wien] electron density help

[Stefaan Cottenier]

I am starting to calculate electron density, i have tried for TiC and
got some good results with the help of user guide. The problem i am
facing is that i am not able to define the plane exactly and i am not
able to understand the notation. if i have to use (110) plane what
modifications should i follow in case.in5 .


The simplest advice in this case is: use xcrysden, where you can point 
and click to define the plane you want.


In the directory where you have made your wien2k calculation, give the 
command


xcrysden --wien_density

and follow the instructions on the screen.

Stefaan

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[Wien] electron density help

[idris.09 idris]

Dear users

I am starting to calculate electron density, i have tried for TiC and got
some good results with the help of user guide. The problem i am facing is
that i am not able to define the plane exactly and i am not able to
understand the notation. if i have to use (110) plane what modifications
should i follow in case.in5 .


with regards

Idris Hamid
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[Wien] electron density plot help

[Mamta Chauhan]

 Dear users,

I am new to calculate electron density plot. Please tell me the procedure
how to plot electron density and suggest me some tips.

Although, we tried our level best but were not able to see the preview in
xcrsden.

Thanks,
mamta
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[Wien] Electron density at ruthenium nucleus

[Peter Blaha]

Supercell will NEVER reduce the unit cell parameters.

Probably you did it already in your first Au calculations !

Did you optimize the volume ?? After optimize.job the struct file
contains the lattice parameters from your "last" calculation!

PS: I don_t know what you want to simulate, but a 8-atom cell is way too 
small to simulate an "impurity".

On 01/12/2013 10:06 PM, Robert Larson wrote:
> Thanks very much for you help, I have made the changes that you suggested.
>
> In a related calculation, I created a supercell of a gold lattice and
> introduced a chromium atom in order to model chromium atoms in
> substitutional sites.  I followed the guidelines in the users guide and
> everything in the calculation seemed to go well.  However I noticed that
> the a, b and c parameters had been slightly reduced (around 5%) from the
> values that I had entered originally. Am I correct in thinking that this
> adjustment was made to account for the new lattice configuration? I have
> attached the struct file from the calculation.
>
> Thanks again in advance,
> Bob Larson
>
>
> On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> I checked your scf and struct files:
>
> a) Please use identical RMT for Ru for the 2 cases. Since RuO2
> forces you to have r(Ru)=2.0), use it also for hcp-Ru.
> (I don't think the effect will be very large, but ...)
>
> b) You cannot do these calculations with just ONE k-point !
> For metallic Ru you should use something like "1" when running
> x kgen;
> and since also RuO2 is metallic, use a similar number (maybe 5000, since
> RuO2 contains more atoms/cell than Ru).
>
> c) Finally, check how much the differences in :RTO   depend on
> RKMAX (case.in1; 7 by default). Once you have the first scf-calculation
> saved, increase it to 8, do another run_lapw and compare the
> resulting RTO
>
> The possible errors are not so easy to quantify. Besides computational
> parameters (which you can check as mentioned above), the error from
> DFT is hard to quantify and only from experience for a certain
> quantity in comparison with experiment we can estimate it.
>  >From my experience with Isomer shifts in Fe (M?ssbauer), it should
> be ok within 10-20 %, but it could be different for Ru 
>
>
>
> ForwardedMessage.eml
> Subject:
> Electron density at ruthenium nucleus
> From:
> Robert Larson  >
> Date:
> 01/05/2013 06:13 PM
> To:
> wien at zeus.theochem.tuwien.ac.__at
> 
>
>
> Hello,
> I would like to compare the change in electron density at the
> nucleus of a ruthenium atom in an Ru crystal versus in (rutile)
> ruthenium oxide, RuO2.  This is for Ru97 electron capture decay half
> life predictions.
>
> I am seeing a difference of 0.02% for total electron density by
> comparing the :RTO001 values for each case -- which agrees well with
> experimental data.  I have attached the struct and scf files for
> each case.
>
> My questions are 1) do these calculations look reasonable? and 2)
> what would an estimate be for the uncertainty of :RTO electron
> density values?
>
> I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2
> and Intel Fortran composer_xe_2011_sp1.9.289.
>
> Thanks very much,
> Robert Larson
> Colorado School of Mines
> Golden, CO
>
> --
>
>P.Blaha
> 
> --__--__--
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 
> FAX: +43-1-58801-165982 
> Email: blaha at theochem.tuwien.ac.at
> WWW:
> http://info.tuwien.ac.at/__theochem/
> 
> 
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> _
> Wien mailing list
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> 
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> 
>
>
>
>
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-- 

   P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/
--

[Wien] Electron density at ruthenium nucleus

[Robert Larson]

Thanks very much for you help, I have made the changes that you suggested.

In a related calculation, I created a supercell of a gold lattice and
introduced a chromium atom in order to model chromium atoms in
substitutional sites.  I followed the guidelines in the users guide and
everything in the calculation seemed to go well.  However I noticed that
the a, b and c parameters had been slightly reduced (around 5%) from the
values that I had entered originally. Am I correct in thinking that this
adjustment was made to account for the new lattice configuration? I have
attached the struct file from the calculation.

Thanks again in advance,
Bob Larson


On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha wrote:

> I checked your scf and struct files:
>
> a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you
> to have r(Ru)=2.0), use it also for hcp-Ru.
> (I don't think the effect will be very large, but ...)
>
> b) You cannot do these calculations with just ONE k-point !
> For metallic Ru you should use something like "1" when running
> x kgen;
> and since also RuO2 is metallic, use a similar number (maybe 5000, since
> RuO2 contains more atoms/cell than Ru).
>
> c) Finally, check how much the differences in :RTO   depend on
> RKMAX (case.in1; 7 by default). Once you have the first scf-calculation
> saved, increase it to 8, do another run_lapw and compare the resulting RTO
>
> The possible errors are not so easy to quantify. Besides computational
> parameters (which you can check as mentioned above), the error from DFT is
> hard to quantify and only from experience for a certain quantity in
> comparison with experiment we can estimate it.
> From my experience with Isomer shifts in Fe (M?ssbauer), it should be ok
> within 10-20 %, but it could be different for Ru 
>
>
>
> ForwardedMessage.eml
> Subject:
> Electron density at ruthenium nucleus
> From:
> Robert Larson 
> Date:
> 01/05/2013 06:13 PM
> To:
> wien at zeus.theochem.tuwien.ac.**at 
>
>
> Hello,
> I would like to compare the change in electron density at the nucleus of a
> ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2.
>  This is for Ru97 electron capture decay half life predictions.
>
> I am seeing a difference of 0.02% for total electron density by comparing
> the :RTO001 values for each case -- which agrees well with experimental
> data.  I have attached the struct and scf files for each case.
>
> My questions are 1) do these calculations look reasonable? and 2) what
> would an estimate be for the uncertainty of :RTO electron density values?
>
> I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and
> Intel Fortran composer_xe_2011_sp1.9.289.
>
> Thanks very much,
> Robert Larson
> Colorado School of Mines
> Golden, CO
>
> --
>
>   P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>
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[Wien] Electron density at ruthenium nucleus

[Peter Blaha]

I checked your scf and struct files:

a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces 
you to have r(Ru)=2.0), use it also for hcp-Ru.
(I don't think the effect will be very large, but ...)

b) You cannot do these calculations with just ONE k-point !
For metallic Ru you should use something like "1" when running
x kgen;
and since also RuO2 is metallic, use a similar number (maybe 5000, since
RuO2 contains more atoms/cell than Ru).

c) Finally, check how much the differences in :RTO   depend on
RKMAX (case.in1; 7 by default). Once you have the first scf-calculation
saved, increase it to 8, do another run_lapw and compare the resulting RTO

The possible errors are not so easy to quantify. Besides computational
parameters (which you can check as mentioned above), the error from DFT 
is hard to quantify and only from experience for a certain quantity in 
comparison with experiment we can estimate it.
 From my experience with Isomer shifts in Fe (M?ssbauer), it should be 
ok within 10-20 %, but it could be different for Ru 



ForwardedMessage.eml
Subject:
Electron density at ruthenium nucleus
From:
Robert Larson 
List-Post: wien@zeus.theochem.tuwien.ac.at
Date:
01/05/2013 06:13 PM
To:
wien at zeus.theochem.tuwien.ac.at

Hello,
I would like to compare the change in electron density at the nucleus of 
a ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, 
RuO2.  This is for Ru97 electron capture decay half life predictions.

I am seeing a difference of 0.02% for total electron density by 
comparing the :RTO001 values for each case -- which agrees well with 
experimental data.  I have attached the struct and scf files for each 
case.

My questions are 1) do these calculations look reasonable? and 2) what 
would an estimate be for the uncertainty of :RTO electron density values?

I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and 
Intel Fortran composer_xe_2011_sp1.9.289.

Thanks very much,
Robert Larson
Colorado School of Mines
Golden, CO

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/
--

[Wien] Electron density plots

[Jameson Maibam]

Dear wien2k users,
in the user guide of wien2k page no 21 it is written thatInspection of 
TiC.scf1 and TiC.scf2 should allow you to select an EMIN value to eliminate the 
Ti 3s and 3p semicore statesI think some more?information is required to make 
me understand this procedure.
Somebody please help.
Thanks in advance.

Yours sincerely
Jameson Maibam
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[Wien] electron density map vs electron difference

[Zhou Bing]

Xavier,

Your message is very useful, many thanks!

Best wishes,

Bing


 

Re: [Wien] electron density map vs electron difference

If you simply want to plot the valence electronic density, you simply have to:

1/ change Emin in the case.in2 file --> x lapw2
2/ select your plane with Xcrysden ... 
3/ edit the file case.in5 (it should be RHO) --> x lapw5

In the other side, when you want to plot electron density differences (TOTAL - 
ATOMIC densities), you must:
1/ first calculate the atomic densities - For such purpose you have to edit the 
file case.inst - put P instead of N, in such a way you will generate the atomic 
densities in the file case.sigma --> x lstart
2/ x lapw2 - edit case.in5 (change RHO by DIFF) ---> x lapw5 (it will give you 
the difference between the crystalline density and the superposition of the 
atomic densities - such figure gives you the electronic density generated by 
the bonding between the atoms ...). 

Regards

Xavier


On 02/26/2012 10:09 AM, Zhou Bing wrote: 

Dear all,

I need you clarify some definitions/concepts about electron difference density 
for me:

What I am trying to do is to plot the valence density (EFG source) for my 
crystals, I changed EMIN of -12 in TiC.in2 file to -1 in a hope to remove 3s 
and 3p states, then I changed and NOT changed RHO to DIFF in the file of 
TiC.in5c, the maps are so different from each other.

Thus, one of my question is: whick files I am supposed to edit for the valence 
electron density map? EMIN or DIFF or both?

 

I also tried to change P/N in both TiC.inst and TiC.inst_sigma, however, it 
seems such changes did not modify the resulted electron density map at all.

 

So, please clarify these things for me, I am very confused by these concepts 
now.

Thank you in advance!

Bing





___
Wien mailing list
Wien at 
zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien






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[Wien] electron density map vs electron difference

[Zhou Bing]

Dear all,

I need you clarify some definitions/concepts about electron difference density 
for me:

What I am trying to do is to plot the valence density (EFG source) for my 
crystals, I changed EMIN of -12 in TiC.in2 file to -1 in a hope to remove 3s 
and 3p states, then I changed and NOT changed RHO to DIFF in the file of 
TiC.in5c, the maps are so different from each other.

Thus, one of my question is: whick files I am supposed to edit for the valence 
electron density map? EMIN or DIFF or both?

 

I also tried to change P/N in both TiC.inst and TiC.inst_sigma, however, it 
seems such changes did not modify the resulted electron density map at all.

 

So, please clarify these things for me, I am very confused by these concepts 
now.

Thank you in advance!

Bing



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[Wien] electron density map vs electron difference

[Rocquefelte]

If you simply want to plot the valence electronic density, you simply 
have to:

1/ change Emin in the case.in2 file --> x lapw2
2/ select your plane with Xcrysden ...
3/ edit the file case.in5 (it should be RHO) --> x lapw5

In the other side, when you want to plot electron density differences 
(TOTAL - ATOMIC densities), you must:
1/ first calculate the atomic densities - For such purpose you have to 
edit the file case.inst - put P instead of N, in such a way you will 
generate the atomic densities in the file case.sigma --> x lstart
2/ x lapw2 - edit case.in5 (change RHO by DIFF) ---> x lapw5 (it will 
give you the difference between the crystalline density and the 
superposition of the atomic densities - such figure gives you the 
electronic density generated by the bonding between the atoms ...).

Regards

Xavier


On 02/26/2012 10:09 AM, Zhou Bing wrote:
>
> Dear all,
>
> I need you clarify some definitions/concepts about electron difference 
> density for me:
>
> What I am trying to do is to plot the valence density (EFG source) for 
> my crystals, I changed EMIN of -12 in TiC.in2 file to -1 in a hope to 
> remove 3s and 3p states, then I changed and NOT changed RHO to DIFF in 
> the file of TiC.in5c, the maps are so different from each other.
>
> Thus, one of my question is: whick files I am supposed to edit for the 
> valence electron density map? EMIN or DIFF or both?
>
> I also tried to change P/N in both TiC.inst and TiC.inst_sigma, 
> however, it seems such changes did not modify the resulted electron 
> density map at all.
>
> So, please clarify these things for me, I am very confused by these 
> concepts now.
>
> Thank you in advance!
>
> Bing
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] electron density map and electron difference density map for TiC

[Zhou Bing]

Dear all,

Following the UG and using w2web, I tried to plot the electron density and 
electron difference density diagrams for TiC. However, the two diagrams are 
exactly same one! could you please give me some suggestions and advices to fix 
the problem? thanks in advance!

PS: "x lapw2 -c " failed, so I used "x lapw2", while "x lapw5 -c" had to be 
used because "x lapw5" did not work, I do not know if such situation is 
relavent:

Bing  



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[Wien] electron density

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

Dear users, I am trying to plot the electron density . There appears
no error, the problem is that when I try to plot this figure appears: That
in my opinion not correct. Could anyone help me?






I'm not sending more information because I can not exceed the limit of 40
KB for the list of users.

.
I'm calculating Fe (BCC), using spin polarization, with the following
parameters:
Teste_Fe.scf1up
  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe1
:e__0001: OVERALL ENERGY PARAMETER IS0.4637
  OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=0.4637
 APW+lo
:E1_0001: E( 1)=   -3.3430   E(BOTTOM)=   -1.441   E(TOP)=   -3.245
 LOCAL ORBITAL
:E2_0001: E( 2)=0.4787   E(BOTTOM)=   -1.114   E(TOP)=0.844
 APW+lo
:E0_0001: E( 0)=0.4637
 APW+lo

   K=   0.05000   0.05000   0.050001
:RKM  : MATRIX SIZE   57LOs:  12  RKM= 6.92  WEIGHT= 8.00  PGR:
   EIGENVALUES ARE:
:EIG1:  -3.3047412   -3.3044959   -3.30449590.0453912   
0.3430601
:EIG6:   0.34306010.63762690.63880900.6388090   
2.0821810
:EIG00011:   2.08218102.1033242
   

:KPT   :  NUMBER OF K-POINTS:35
Teste_Fe.scf2up
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 Bandranges (emin - emax) and occupancy:
:BAN1:   1   -3.348668   -3.304741  0.
:BAN2:   2   -3.342739   -3.300908  0.
:BAN3:   3   -3.337626   -3.297221  0.
:BAN4:   40.0453910.370990  1.
:BAN5:   50.3420900.475720  1.
:BAN6:   60.3420900.556034  1.
:BAN7:   70.4914830.746802  0.97581017
:BAN8:   80.5418720.746802  0.80554304
:BAN9:   90.5948131.484072  0.31928968
:BAN00010:  101.0680352.082181  0.
:BAN00011:  111.5872432.351471  0.
:BAN00012:  121.6228262.451603  0.
:BAN00013:  132.0637882.474395  0.
:BAN00014:  142.0637882.487245  0.
Energy to separate low and high energystates:   -0.00461


:NOE  : NUMBER OF ELECTRONS  =  14.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.66418




:POS001: ATOM1 POSITION = 0.0 0.0 0.0  MULTIPLICITY = 1 
ZZ= 26.000  Fe1

   LMMAX  5
   LM=   0 0  4 0  4 4  6 0  6 4

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 = 4.414750
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 0.1752 0.1338 4.0882 0.0126 0. 0. 0. 1.4849 2.6034
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0. 10.0. 10.0. 10.0.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH001:  0.1752  0.32490.1338  0.42964.0882  0.49020.0126 
0.5013

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =   5.100643

:SUM  : SUM OF EIGENVALUES =   2.389050220



   QTL-B VALUE .EQ.3.19186   in Band of energy0.96171   ATOM=1
  L=  2
Most likely no ghostbands, but adjust Energy-parameters for this ATOM
and L


:WARN : QTL-B value eq.   3.19 in Band of energy   0.96171  ATOM=1  L=  2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
Teste_Fe.inst
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N

 END of input (instgen_lapw)
Teste_Fe.in5
-1 -1 0 4 # x, y, z, divisorof origin
-1  3 0 4 # x, y, z, divisorof x-end
 3 -1 0 4 # x, y, z, divisorof y-end
3 2 3   # number of shells
100 100# number of points in x and y dir, (ratio close to lenght
ratio
RHO #   RHO|DIFF|OVER; ADD|SUB or blank
ANG VAL NODEBUG #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG
ORTHO   # optional: ORHO|NONORTHO plotting directions

[Wien] Electron density

[Andrzej Koleżyński]

Dear Antonio,

I'm afraid that nobody can help you when you pose a question like this, 
lacking basic information.
To get the solution for your problem, you have to be more specific e.g. 
describe what system do you analyze, steps you made to get the plot, 
what is wrong with your plot etc. Perhaps you should also append this 
plot to your e-mail.

Regards,
Andrzej Kolezynski

-
Department of Silicate Chemistry
Faculty of Materials Science and Ceramics
AGH - University of Science and Technology
Al. Mickiewicza 30, 30059 Krakow, POLAND
Phone (+4812) 617-45-74; cell. (+48) 602 633 660
-


W dniu 2011-10-26 17:31, vandao at urisan.tche.br pisze:
> Dear users, I am trying to plot the density of electricity. There appears
> no error, the problem is that when I try to plot this figure appears  That
> in my opinion not correct. Could anyone help me?
>
>
>
>
> Dr Antonio
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] Electron density

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

Dear users, I am trying to plot the density of electricity. There appears
no error, the problem is that when I try to plot this figure appears  That
in my opinion not correct. Could anyone help me?




Dr Antonio

[Wien] Electron density plots

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

Dear Users

 I'm running the Electron density , the program perform all the
calculations, the problem is I can not plot the results. On the screen
showing the following:.



We are in rhoplot mode



Download hardcopy in PostScript format
Select plot type:  3D-plot Contur-plot with
labels
Min  Max  Delta

Could someone help me.



 Could someone help me.

[Wien] electron density plot

[shameem banu]

Dear Prof. Blaha,

I request you to kindly provide me the input for the electron density plot for 
the cubic structure along 100, 110 and 111 directions.Also?explain how to 
arrive 
at the?x-end and y-end details with respect to the origin.
I shall be grateful to you if you answer me as soon as possible.
thank you.

Dr.I.B.Shameem Banu
Professor and Head
Department of Physics
B.S.Abdur Rahman University
Vandalur, Chennai -48
Off : 044-22751347 Ext:256,257
?
H/P:9444642535
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[Wien] Electron density plot

[larbi larbi]

hi
If you want to draw  the  electron density plot (3D ) with Xcrysden for spin up 
rename or delete case.clmvaldn? 
because xcrysden? subtracts density of? case.clmvaldn from that of?  
case.clmvalup (SUB option) or adds densities from case.clmvaldn and 
case.clmvalup (ADD option) so for single spin density one of two files 
(case.clmvaldn and case.clmvalup)? must be removed or renamed 
regards





  
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[Wien] Electron density plot

[Mojtaba Zareii]

Hi Dear Prof. Blaha and Wien2k users
I used Wien2k in order to study electronic structure of  heusler
alloys (Co2TiAl). I wanted to draw  the  electron density plot(3D) for
spin up &down separately( within two separate figures: up & dn), but
I don?t know which switch should be used to implement this purpose. I
choosed ?ADD? switch in file ?case.in5? that plots sum of up & down
electron density , but it is identical for up and down spin electrons.
Could you please help me with this question ?
Thank You
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[Wien] Electron density at implanted Be nucleus in Au and Al lattice

[Lyudmila V. Dobysheva]

29 May 2010 12:46:18 from Amlan Ray
> calculations by putting beryllium atoms at the octahedral sites of 
> face centered cubic lattices Au and Al and determined the
>  electron densities at the implanted beryllium nucleus for the two cases
>  first ... without forming any supercell. 
>  electron density at Be in aluminum is higher than that in Au by 0.35%.
> Then we formed a supercell. The supercell included just one
>  more neighboring fcc cells of Au or Al and there was just one beryllium
>  atom at the octahedral site of this supercell. 
>  electron density at Be in Au is higher by 0.18% compared to that in Al. 

I think that in order to obtain a correct result you need 
to make supercell with corresponding concentration of atoms (your one Be for 2 
atoms of matrix looks for me too high concentration to simulate implantation);
to conduct full optimization of the cell (volume, c/a, internal positions of 
atoms).

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
lyuka17 at mail.ru
lyu at otf.fti.udmurtia.su
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] Electron density at implanted Be nucleus in Au and Al lattice

[Amlan Ray]

Dear Prof. Blaha,
Recently we have done WIEN2K calculations by putting beryllium atoms at the 
octahedral sites of face centered cubic lattices Au (lattice parameter 4.08 
Angstrom)?and Al (lattice parameter 4.05 Angstrom) and determined the electron 
densities at the implanted beryllium nucleus for the two cases (Be implanted in 
Au and Be implanted in Al). We first performed the calculations by putting a 
beryllium atom at every octahedral site of the lattice without forming any 
supercell. We find that the electron density at Be nucleus implanted in 
aluminum is higher than that in Au by about 0.35%. The result remains about the 
same whether we treat 1s state of Be as a core state or valence state.?This 
result qualitatively agrees with the experimental result of electron capture 
rate of 7Be in Al versus Au. 
?
Then we formed a supercell (using WIEN2K). The supercell included just one more 
neighboring fcc cells of Au or Al and there was just one beryllium atom at the 
octahedral site of this supercell. Using viewing program CRYSDEN, we have 
ensured that the supercells have been formed correctly. However now, we find 
that the electron density at Be nucleus in Au is higher by about 0.18% compared 
to that in Al. So this is qualitatively just the opposite result compared to 
what we found earlier by putting one Be atom in every octahedral site. The 
result remains unchanged whether we treat 1s state of Be as a core state or 
valence state.
?
I think the supercell is a better modelling of the implanted ions in Au and Al. 
(Of course they can go to tetrahedral sites also, but at first we are only 
considering octahedral sites.) My problem is why I am getting opposite result 
when the supercells were formed. I think the electron density at Be nucleus 
should be higher when implanted in Al compared to Au, because Au has much 
higher electron affinity compared to Al and so Be should lose more valence 
electrons when implanted in Au and hence less electron density at the Be 
nucleus. The experimental results also support the same conclusion, but my 
supercell calculations is giving opposite result for the octahedral site, 
although?I get qualitatively correct result if Be is implanted in every 
octahedral site. 
?
I request some comments and suggestions about this problem. 
?
With best regards

 Amlan Ray
Address
Variable Energy Cyclotron Center
1/AF, Bidhan Nagar
Kolkata - 700064
India

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[Wien] Electron density at the nucleus (electron capture nuclear decay rate work)

[Amlan Ray]

Dear Prof. Blaha,
Thank you very much for the detailed explanation regarding the treatment of the 
core 1s state of Be. I can now understand much better how?the calculation for 
the core state?is being done. If there is any paper or document describing the 
treatment of the core state in detail, then please give me the reference. As a 
beginner, I still have a few questions and shall be grateful for your reply. 
?
1) My understanding was that the total potential (electrostatic and exchange) 
inside a lattice approximately looks like a Muffin tin potential. For example, 
in the interstitial region, the electrostatic fields of the neighboring ions 
should approximately cancel out producing approximately a constant potential 
(zero field) region. I understand there is some fuzziness or arbitrariness in 
the determination of Muffin tin radius RMT and that part has no physical 
significance, but the overall picture of Muffin tin potential inside a lattice 
should have physical significance. Are you also saying the same thing? 
?
2) I did not know earlier that 1s wave function is seeing a continuous 
potential and?the potential?is continuing with a 1/r tail outside the Be 
sphere. However this would mean that 1s electrons are seeing the potential of a 
single Be ion outside RMT. But will not the potential outside the Be sphere be 
approximately constant because of the presence of other Be ions? If 1s and 2s 
electrons see different potentials outside the Be sphere, then they would not 
be orthogonal to each other. 
?
3) I have done calculations by treating both 1s and 2s states of Be as valence 
states, but I have not really understood how the code actually handled the 
situation. I understand that both 1s and 2s electrons will see the same 
complete potential inside the Be sphere and there would be spherical harmonic 
solutions. But outside the Be sphere, 2s electrons are seeing the potential of 
the interstitial region and are treated as approximately plane waves with a 
matching boundary condition at RMT. 
?
How will 1s electrons be treated outside the Be sphere, when they are also 
considered as valence electrons? They should also see the same constant 
potential in the interstitial region, but probably because of their higher 
energy should not be treated as plane waves. There would be the question of 
boundary condition at RMT for 1s valence electrons also. 
?
The absolute value of the total electron density at R0 increases by 0.07% to 
0.14% if 1s is treated as a core state compared to as a valence state for Be. 
However the change of total electron density for Be?at R0 for the compressed 
versus normal BeO lattice cases remain essentially the same whether we treat 1s 
as core or valence state. 
?
4) The energy of 1s core state always increases due to the compression of BeO 
lattice. From the?physical point of view, I thought that the energy?was 
increasing because the electrons?were confined to a smaller region due to the 
compression. If the 1s electrons are spreading out, then what are the 
physical?reasons for the increase of the energy of 1s electrons. 
?
With best regards

 Amlan Ray
Address
Variable Energy Cyclotron Center
1/AF, Bidhan Nagar
Kolkata - 700064
India?

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[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Amlan Ray]

I have been reading all the messages about the electron density at the Be 
nucleus under compression and would like to say a few things. My background is 
in experimental nuclear physics and I am very interested to undertsand 
quantitatively the results of electron capture experiments in compressed 
material. WIEN2K is probably the best availabale code at this time for this 
purpose. Given my background, please excuse me if I make any incorrect 
statements. I shall be grateful if you would kindly point out my mistakes. 
?
1) Let me start with the Physics justification for thinking why Be 1s wave 
function should satisfy boundary conditions at the muffintin radius RMT(Be). As 
I understand, in this model, 1s electrons are seeing scf-potential of the 
crystal only within the Be sphere. Outside the Be sphere, it should see the 
potential of the interstitial region. Since there is an abrupt change of 
potential at the muffintin radius RMT(Be), so the wave function inside and 
outside the Be sphere should be different and there should be a matching 
boundary condition at RMT(Be). If we assume that outside the Be sphere, the 1s 
wave function should be that of a free Be ion, then it should be matched with 
the core wave function inside the Be sphere at RMT(Be). 
As a gross oversimplification, I suggested that the 1s wave function outside 
RMT(Be) might be taken as zero, because I thought that would be relatively easy 
to implement.(But I agree it was a?wrong boundary condition.)??However ?my main 
point is that the core wave function inside and outside the Be sphere should be 
different and there should be boundary conditions at RMT(Be). 
?
2) I think whether compression would delocalize 1s wave function?should depend 
on the boundary condition applied. If the only boundary condition is that the 
core wave function would be zero at infinity, then of course, it will 
delocalize under compression. But probably there should be boundary conditions 
at RMT(Be).
?
3) I certainly agree that the tail of 1s wave function would experience more 
attractive potential when BeO is compressed. But I think that would affect the 
core wave function outside the Be sphere. It is not clear to me how that would 
affect the core wave function inside the Be sphere, particularly near the 
nucleus. The potential inside and outside the Be sphere is different and the 
wave functions should, in general, be different with a matching boundary 
condition at RMT(Be). 
?
4) I certainly agree that the?contraction of 2s orbital would drive 1s orbital 
into expansion. But the reduction of 1s electron density at the nucleus is 
essentially independent of the muffintin radius used. I have done calculations 
of normal and compressed BeO cases keeping RMT(Be) the same in both the cases 
and have also done calculations by reducing RMT(Be) for the compressed case 
only. The change of 1s electron density at the nucleus remains the same always. 
The change of valence electrons in Be sphere is only 0.01 electrons and I can 
vary this number by adjusting RMT(Be). But that did not affect the change of 1s 
electron density at the nucleus. s-valence electrons in Be sphere can be made 
smaller?for the compressed case by adjusting RMT(Be), but still the result did 
not change. So I think that the effect of 2s orbital contraction on 1s electron 
density at the nucleus is probably very small. 
?
5) I know about three experiments (done by different people) where the increase 
of electron capture rate by nuclei under compression?was seen and the effect is 
much more than expected from valence electrons. 
?
With best regards

 Amlan Ray
Address
Variable Energy Cyclotron Center
1/AF, Bidhan Nagar
Kolkata - 700064
India

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[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Peter Blaha]

The construction of atomic spheres with a certain RMT is only a mathematical
trick to obtain nicely represented wave functions and potentials in a
convenient way. Of course there is a weak dependency of results on RMT, because
series expansions converge better or worse with different RMTs, but there's
no physics in it.

> RMT(Be). As I understand, in this model, 1s electrons are seeing 
> scf-potential of the crystal only within the Be sphere. Outside the Be 
> sphere, it should see the potential of the interstitial region. Since 
> there is an abrupt change of potential at the muffintin radius RMT(Be), 
> so the wave function inside and outside the Be sphere should be 
> different and there should be a matching boundary condition at RMT(Be). 

No, the 1s electron sees the (spherical) potential not only inside RMT, but
the potential is continued outside with a 1/r tail. (There is only ONE
1s wavefunction on a radial grid reaching to "infinity".)
Of course one can discuss this approximation, but as you have shown
yourself, treating the 1s state as "valence", where it sees the accurate
non-spherical potential everywhere, does NOT change anything qualitatively
(there is a limited basis set for the Be-s functions when you include 1s,
but that does not matter for this purpose).


 > However  my main point is that the core wave function
> inside and outside the Be sphere should be different and there should be 
> boundary conditions at RMT(Be).

 From the above it should be clear, that there is only ONE 1s function.

For a core state, however, we make the approximation that the core-density 
outside
the sphere is added as a constant smeared out over the whole interstitial. Also 
this
is an approximation (and the code gives WARNINGS if the "core leakage" is too 
large),
but again, your test with 1s as valence (where this is not done) proves that 
there is
no real problem.
PS: In the next release it will be possible to Fourieranalyze the leaking core 
density
and get a correct charge distribution even with sizable core-leakage.


-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Lyudmila V. Dobysheva]

> regarding the reduction of 1s electron density at Be nucleus
>  due to the compression. 

I think that such a behavior is not against the nature. When Be is compressed, 
inner levels of neighboring atoms start to overlap in a more extent, the 
interaction changes profile of 1s radial function - spreads it. Why not?

By the way, I have looked through my old calculations under hands with 
changing the lattice parameter and found that, for other elements, inner 
levels behave the same way, also (Fe, Al, Ga) - the core contribution to 
density decreases with compression, unlike the valence contribution and the 
sum of them. 

Best regards
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru, lyuka17 at mail.ru
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Peter Blaha]

I'd have to recheck how the Fe-Isomershift core contributions change under
pressure, but the longer I think about the problem, the more I understand
that the Be-1s density gets more delocalized under compression.

If the neighbors are far away, the Be 1s orbital sees for long time a kind of
Z/r potential and only at rather large distances the potential bends over
and gets attractive again because there is a neighboring atom.
If you compress, the potential gets attractive at smaller distances, i.e.
the localized 1s orbital will expand a bit, because it sees a more attractive
potential at its tail.
Also the contraction of the 2s orbital drives the 1s electron into expansion:
More 2s charge in the core region "weakens" the attractive potential for the
1s orbital.

Certainly, GGA-DFT potentials have their shortcuts and we know that the
core states are not localized enough, but I believe qualitatively the
behavior is correct.
For sure I believe, that WIEN2k is one of the very few programs which can deal
with such problems because of the numerical all electron basis set. Of course
if DFT is the problem,.

Pavel Novak schrieb:
> let me comment. I do not recommend to use the Lundin-Eriksson 
> functional. While the contact hyperfine field for 3d atoms is improved, 
> we realized that it violates important sum rule for the 
> exchange-correlation hole, which is imposed by the density functional 
> theory. This brings several shortcomings e.g. incorrect energy of the 
> core states. I doubt that any local or semilocal Vxc can provide 
> reliable value of the core density at the nucleus. For bcc Fe Akai and 
> Kotani (Hyperfine Interactions, 120/121, 3, 1999 obtained good contact 
> field using the optimised effective potential method, but this is 
> computationally expensive.
> Regards
> Pavel Novak
> 
> On Wed, 21 Apr 2010, Laurence Marks wrote:
> 
>> A few comments, and perhaps a clarification on what Peter said.
>>
>> Remember that while Wien2k is more accurate than most other DFT codes,
>> it still has approximations with the form of the exchange-correllation
>> potential and in how the core wavefunctions are calculated. Hacking by
>> applying unphysical constraints so it will match experiments is wrong.
>> (Remember the story of the graduate student who matched all properties
>> of silicon by tuning the parameters of the DFT calculation for each
>> one so it was "right".)
>>
>> I would instead suggest that you look at better functionals for the
>> core wavefunctions, see Novak et al, Phys. Rev. B 67, 140403(R) (2003)
>> as well as the papers that cite it and the earlier paper by U. Lundin
>> and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001) and papers that
>> cite this. If you ask Peter or Pavel really nicely they may be able to
>> provide the code that uses this functional but you will almost
>> certainly have to do some coding work. This might not explain your
>> experimental results, and if it does not either the experiments are
>> wrong or we just don't have good enough theory yet for what you are
>> measuring, probably the latter.
>>
>>
> 

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Pavel Novak]

let me comment. I do not recommend to use the Lundin-Eriksson functional. 
While the contact hyperfine field for 3d atoms is improved, we realized 
that it violates important sum rule for the exchange-correlation hole, 
which is imposed by the density functional theory. This brings several 
shortcomings e.g. incorrect energy of the core states. I doubt that any 
local or semilocal Vxc can provide reliable value of the core density at 
the nucleus. For bcc Fe Akai and Kotani (Hyperfine Interactions, 120/121, 
3, 1999 obtained good contact field using the optimised effective 
potential method, but this is computationally expensive.
Regards
Pavel Novak

On Wed, 21 Apr 2010, Laurence Marks wrote:

> A few comments, and perhaps a clarification on what Peter said.
>
> Remember that while Wien2k is more accurate than most other DFT codes,
> it still has approximations with the form of the exchange-correllation
> potential and in how the core wavefunctions are calculated. Hacking by
> applying unphysical constraints so it will match experiments is wrong.
> (Remember the story of the graduate student who matched all properties
> of silicon by tuning the parameters of the DFT calculation for each
> one so it was "right".)
>
> I would instead suggest that you look at better functionals for the
> core wavefunctions, see Novak et al, Phys. Rev. B 67, 140403(R) (2003)
> as well as the papers that cite it and the earlier paper by U. Lundin
> and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001) and papers that
> cite this. If you ask Peter or Pavel really nicely they may be able to
> provide the code that uses this functional but you will almost
> certainly have to do some coding work. This might not explain your
> experimental results, and if it does not either the experiments are
> wrong or we just don't have good enough theory yet for what you are
> measuring, probably the latter.
>
>

-- 

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Amlan Ray]

Dear Prof. Marks,
I am writing in reply to your suggestion dated April 19, 2010 on the above 
subject. The RMT(Be) was always larger than RMT(O). I used RMT(Be)=1.45 BU and 
RMT(O)=1.23 BU. Later on, I used up to RMT(Be)=1.58 BU and RMT(O)= 1.1 BU. As 
RMT(Be) is increased from 1.45 to 1.58 for BeO(Normal case), the 1s electron 
density at Be nucleus increases very slightly by 0.0158% and the total electron 
density at the Be nucleus increases by 0.014%. However when the calculation is 
repeated for the compressed BeO, keeping RMT(Be)=1.58 or less, the 1s electron 
density at the Be nucleus always decreases and 2s electron density at Be 
nucleus always increases, the net result is about 0.1% increase of the total 
electron density at the nucleus due to about 9% volume compression of BeO 
lattice, against the experimental number of 0.6%. 
?
My problem is regarding the reduction of 1s electron density at Be nucleus due 
to the compression. As per your suggestion, I have checked out the leakage of 
1s electron charge from the Be muffintin sphere. I subtracted out the total 2s 
valence charge in Be sphere (CHA001) from the total charge (CTO001) in Be 
sphere to obtain the 1s charge in Be sphere. So CTO001-CHA001 = 1s charge in Be 
sphere. 
I kept RMT(Be)=1.45 BU fixed for both the uncompressed and compressed cases and 
studied the 1s charge?leakage from?Be sphere. I find
1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere = 
0.01%; reduction of 1s electron density at Be nucleus due to compression = 
0.148%.
2) for 16.6% volume compression of BeO, leakage of 1s charge from Be 
sphere=0.018%; reduction of 1s electron density at Be nucleus due to 
compression = 0.265%.
3) for 28.4% volume compression of BeO, leakage of 1s charge from Be sphere = 
0.033%; reduction of 1s electron density at Be nucleus due to compression?= 
0.466%.
?
If I fix RMT(Be)=1.58 BU for all the calculations, then 
1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere = 
0.004%; reduction of 1s electron density at Be nucleus due to compression = 
0.15%. 
2) for 16.6% volume compression of BeO, 1s charge leakage from Be sphere 
=0.011%; reduction of 1s electron density at Be nucleus due to compression = 
0.265%. 
?
So as the compression on BeO lattice is increased, Hartree potential increases 
and the character of the 1s electron wave function of Be changes. The 1s wave 
function becomes more defused and spread out and so the leakage from the Be 
sphere increases with the compression. Since the free atom 1s wave function 
becomes more defused and spread out?due to the compression, the 1s electron 
density at Be nucleus decreases. Now if a boundary condition such as 1s wave 
function must be zero at RMT(Be) is put on, then the compression will not cause 
the spread out of the wave function. WIEN2K suggests that we should use a 
smaller value of RMT(Be) when BeO lattice is compressed. This should increase 
the 1s electron density at the nucleus, if the wave function is constrained to 
be zero at RMT(Be). The absolute?percentage of the 1s charge leakage from Be 
sphere might be small, but it tends to increase very quickly with the 
compression. I think if the 1s wave function
 is constrained to be zero at RMT=1.45 or 1.58, then that can influence the 
change of 1s electron density at Be nucleus under compression by the fraction 
of a percent. 
?
In the case of 2s valence electrons of Be, I find that when RMT(Be) is kept 
fixed at 1.45 BU, then 2s valence charge in Be sphere increases from 0.1943 to 
0.2213 for 16.6% volume compression of BeO. The 2s electron density at Be 
nucleus also increases due to the compression. 2s electron wave function 
satisfies an appropriate boundary condition at RMT and that may be the part of 
the reason for the increase of 2s electron density under compression. 
?
So my suggestion is to kindly consider putting a boundary condition such as 1s 
Be wave function = 0 at RMT(Be). Such a boundary condition should affect the 
character of the wave function and hence the?change of?1s electron density at 
the nucleus due to the compression. 
?
With best regards

 Amlan Ray
Address
Variable Energy Cyclotron Center
1/AF, Bidhan Nagar
Kolkata - 700064
India

-- next part --
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[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Peter Blaha]

There is no physics involved in constraining the 1s wavefuction to zero at
an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity
and only this is meaningful.

It seems pretty clear that the results are as they are, whether you like it or 
not.

If you want to cheat the results, you could do a "frozen core", i.e.
after init_lapw you do:

x lapw0--> creates a potential from superposed atomic densities
x lcore--> create the core density
rm case.inc --> remove the input file to prevent recalculation of core states

run_lapw

Of course, for consistency you should never change sphere sized when you compare
densities.

Amlan Ray schrieb:
> Dear Prof. Marks,
> I am writing in reply to your suggestion dated April 19, 2010 on the 
> above subject. The RMT(Be) was always larger than RMT(O). I used 
> RMT(Be)=1.45 BU and RMT(O)=1.23 BU. Later on, I used up to RMT(Be)=1.58 
> BU and RMT(O)= 1.1 BU. As RMT(Be) is increased from 1.45 to 1.58 for 
> BeO(Normal case), the 1s electron density at Be nucleus increases very 
> slightly by 0.0158% and the total electron density at the Be nucleus 
> increases by 0.014%. However when the calculation is repeated for the 
> compressed BeO, keeping RMT(Be)=1.58 or less, the 1s electron density at 
> the Be nucleus always decreases and 2s electron density at Be nucleus 
> always increases, the net result is about 0.1% increase of the total 
> electron density at the nucleus due to about 9% volume compression of 
> BeO lattice, against the experimental number of 0.6%.
>  
> My problem is regarding the reduction of 1s electron density at Be 
> nucleus due to the compression. As per your suggestion, I have checked 
> out the leakage of 1s electron charge from the Be muffintin sphere. I 
> subtracted out the total 2s valence charge in Be sphere (CHA001) from 
> the total charge (CTO001) in Be sphere to obtain the 1s charge in Be 
> sphere. So CTO001-CHA001 = 1s charge in Be sphere.
> I kept RMT(Be)=1.45 BU fixed for both the uncompressed and compressed 
> cases and studied the 1s charge leakage from Be sphere. I find
> 1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere 
> = 0.01%; reduction of 1s electron density at Be nucleus due to 
> compression = 0.148%.
> 2) for 16.6% volume compression of BeO, leakage of 1s charge from Be 
> sphere=0.018%; reduction of 1s electron density at Be nucleus due to 
> compression = 0.265%.
> 3) for 28.4% volume compression of BeO, leakage of 1s charge from Be 
> sphere = 0.033%; reduction of 1s electron density at Be nucleus due to 
> compression = 0.466%.
>  
> If I fix RMT(Be)=1.58 BU for all the calculations, then
> 1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere 
> = 0.004%; reduction of 1s electron density at Be nucleus due to 
> compression = 0.15%.
> 2) for 16.6% volume compression of BeO, 1s charge leakage from Be sphere 
> =0.011%; reduction of 1s electron density at Be nucleus due to 
> compression = 0.265%.
>  
> So as the compression on BeO lattice is increased, Hartree potential 
> increases and the character of the 1s electron wave function of Be 
> changes. The 1s wave function becomes more defused and spread out and so 
> the leakage from the Be sphere increases with the compression. Since the 
> free atom 1s wave function becomes more defused and spread out due to 
> the compression, the 1s electron density at Be nucleus decreases. Now if 
> a boundary condition such as 1s wave function must be zero at RMT(Be) is 
> put on, then the compression will not cause the spread out of the wave 
> function. WIEN2K suggests that we should use a smaller value of RMT(Be) 
> when BeO lattice is compressed. This should increase the 1s electron 
> density at the nucleus, if the wave function is constrained to be zero 
> at RMT(Be). The absolute percentage of the 1s charge leakage from Be 
> sphere might be small, but it tends to increase very quickly with the 
> compression. I think if the 1s wave function is constrained to be zero 
> at RMT=1.45 or 1.58, then that can influence the change of 1s electron 
> density at Be nucleus under compression by the fraction of a percent.
>  
> In the case of 2s valence electrons of Be, I find that when RMT(Be) is 
> kept fixed at 1.45 BU, then 2s valence charge in Be sphere increases 
> from 0.1943 to 0.2213 for 16.6% volume compression of BeO. The 2s 
> electron density at Be nucleus also increases due to the compression. 2s 
> electron wave function satisfies an appropriate boundary condition at 
> RMT and that may be the part of the reason for the increase of 2s 
> electron density under compression.
>  
> So my suggestion is to kindly consider putting a boundary condition such 
> as 1s Be wave function = 0 at RMT(Be). Such a boundary condition should 
> affect the character of the wave function and hence the change of 1s 
> electron density at the nucleus due to the compression.
>  
> With best regards
>

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

[Laurence Marks]

A few comments, and perhaps a clarification on what Peter said.

Remember that while Wien2k is more accurate than most other DFT codes,
it still has approximations with the form of the exchange-correllation
potential and in how the core wavefunctions are calculated. Hacking by
applying unphysical constraints so it will match experiments is wrong.
(Remember the story of the graduate student who matched all properties
of silicon by tuning the parameters of the DFT calculation for each
one so it was "right".)

I would instead suggest that you look at better functionals for the
core wavefunctions, see Novak et al, Phys. Rev. B 67, 140403(R) (2003)
as well as the papers that cite it and the earlier paper by U. Lundin
and O. Eriksson, Int. J. Quantum Chem. 81, 247 (2001) and papers that
cite this. If you ask Peter or Pavel really nicely they may be able to
provide the code that uses this functional but you will almost
certainly have to do some coding work. This might not explain your
experimental results, and if it does not either the experiments are
wrong or we just don't have good enough theory yet for what you are
measuring, probably the latter.

On Wed, Apr 21, 2010 at 6:48 AM, Peter Blaha
 wrote:
> There is no physics involved in constraining the 1s wavefuction to zero at
> an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity
> and only this is meaningful.
>
> It seems pretty clear that the results are as they are, whether you like it
> or not.
>
> If you want to cheat the results, you could do a "frozen core", i.e.
> after init_lapw you do:
>
> x lapw0 ? ?--> creates a potential from superposed atomic densities
> x lcore ? ?--> create the core density
> rm case.inc --> remove the input file to prevent recalculation of core
> states
>
> run_lapw
>
> Of course, for consistency you should never change sphere sized when you
> compare
> densities.
>
> Amlan Ray schrieb:
>>
>> Dear Prof. Marks,
>> I am writing in reply to your suggestion dated April 19, 2010 on the above
>> subject. The RMT(Be) was always larger than RMT(O). I used RMT(Be)=1.45 BU
>> and RMT(O)=1.23 BU. Later on, I used up to RMT(Be)=1.58 BU and RMT(O)= 1.1
>> BU. As RMT(Be) is increased from 1.45 to 1.58 for BeO(Normal case), the 1s
>> electron density at Be nucleus increases very slightly by 0.0158% and the
>> total electron density at the Be nucleus increases by 0.014%. However when
>> the calculation is repeated for the compressed BeO, keeping RMT(Be)=1.58 or
>> less, the 1s electron density at the Be nucleus always decreases and 2s
>> electron density at Be nucleus always increases, the net result is about
>> 0.1% increase of the total electron density at the nucleus due to about 9%
>> volume compression of BeO lattice, against the experimental number of 0.6%.
>> ?My problem is regarding the reduction of 1s electron density at Be
>> nucleus due to the compression. As per your suggestion, I have checked out
>> the leakage of 1s electron charge from the Be muffintin sphere. I subtracted
>> out the total 2s valence charge in Be sphere (CHA001) from the total charge
>> (CTO001) in Be sphere to obtain the 1s charge in Be sphere. So CTO001-CHA001
>> = 1s charge in Be sphere.
>> I kept RMT(Be)=1.45 BU fixed for both the uncompressed and compressed
>> cases and studied the 1s charge leakage from Be sphere. I find
>> 1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere =
>> 0.01%; reduction of 1s electron density at Be nucleus due to compression =
>> 0.148%.
>> 2) for 16.6% volume compression of BeO, leakage of 1s charge from Be
>> sphere=0.018%; reduction of 1s electron density at Be nucleus due to
>> compression = 0.265%.
>> 3) for 28.4% volume compression of BeO, leakage of 1s charge from Be
>> sphere = 0.033%; reduction of 1s electron density at Be nucleus due to
>> compression = 0.466%.
>> ?If I fix RMT(Be)=1.58 BU for all the calculations, then
>> 1) for 9% volume compression of BeO, leakage of 1s charge from Be sphere =
>> 0.004%; reduction of 1s electron density at Be nucleus due to compression =
>> 0.15%.
>> 2) for 16.6% volume compression of BeO, 1s charge leakage from Be sphere
>> =0.011%; reduction of 1s electron density at Be nucleus due to compression =
>> 0.265%.
>> ?So as the compression on BeO lattice is increased, Hartree potential
>> increases and the character of the 1s electron wave function of Be changes.
>> The 1s wave function becomes more defused and spread out and so the leakage
>> from the Be sphere increases with the compression. Since the free atom 1s
>> wave function becomes more defused and spread out due to the compression,
>> the 1s electron density at Be nucleus decreases. Now if a boundary condition
>> such as 1s wave function must be zero at RMT(Be) is put on, then the
>> compression will not cause the spread out of the wave function. WIEN2K
>> suggests that we should use a smaller value of RMT(Be) when BeO lattice is
>> compressed. This should increase the 1s electron den

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate experiments)

[Amlan Ray]

Dear Prof. Blaha,
I am writing in response to your mail on this subject dated April 8, 2010. In 
the meantime, I have done the calculations you suggested. 
?
a) The electron capture rate by an electron-capturing ?nucleus is proportional 
to the electron density averaged over the volume of the nucleus. The electron 
capture reaction of 7Be is 7Be+e- goes to ? 7Li+neutrino. In the case of 7Be 
decay, 10% of the time 7Li*(478 keV state) is produced and 90% of the time 
7Li(g.s) is produced. So 10% of the time a 478 keV gamma ray photon is emitted 
as a result of the electron capture by 7Be. The intensity of this ?478 keV 
gamma ray line is measured as a function of time to determine the half-life of 
7Be (about 53 days). In this way, the electron capture rate of 7BeO was 
measured in normal condition and under 270 kbar pressure (causing about 9% 
volume contraction of the lattice) and 0.6% increase of the electron capture 
rate was found under compression. 
?
Since the nuclear volume is very small, so the averaging over the nuclear 
volume should be a very small effect. So if we take electron density at a point 
within the nuclear volume and compare with the corresponding result under 
compression, then that should be approximately ok. 
?
b) As per your suggestion, I changed RT0 in case.struct file and performed both 
relativistic and non-relativistic calculations for BeO. WIEN2K is considering a 
point nucleus and so I took points very close and within the beryllium nuclear 
volume at R0=0.0001BU, 0.5Bu and 0.1BU. In the case of non-relativistic 
calculations, the absolute value of the electron density increased by about 
0.15% from R0=0.0001BU to 0.1BU. In the case of relativistic calculations, 
the corresponding increase is by 0.28% (as expected). The absolute value of the 
electron density is about 1% higher for the relativistic calculation compared 
to non-relativistic calculation. However the increase of the electron density 
at R0 due to the compression of the lattice volume of BeO ?by 9% remains about 
0.1% for both the relativistic and non-relativistic calculations. 
?
c) I performed calculations considering (for Be) 1s as core state and 2s as 
valence state. I also performed? calculations considering both 1s and 2s as 
valence states. I also performed calculations by increasing Muffintin-radius 
RMT for Be from 1.45 BU to 1.49 BU. If I try to increase RMT further, then I?am 
getting nn-error. Similarly for the compressed case of BeO, I could increase 
RMT (for Be) from 1.41 BU to 1.45 BU only. 
?
I find that the electron density decreases by about 0.1% when both 1s and 2s 
states are treated as valence states (for Be)?compared to when 1s state is 
treated as core and 2s as valence (for Be). However the increase of the 
electron density at R0 due to the compression of BeO lattice remains about the 
same (0.1%) irrespective of how 1s and 2s states are treated. 
?
Regarding the effect of increasing the Muffin-tin radius RMT, I always found 
that the electron density at R0 increases very slightly as RMT is increased 
from 1.45 to 1.49 for Be. It happens for both relativistic and non-relativistic 
cases. I also studied this effect by treating 1s as core and 2s as valence (for 
Be). I found that 1s electron density at R0 always increases as a result of 
increasing RMT of Be, but 2s electron density at R0 usually decreases for 
increasing RMT of Be. The overall effect is dominated by the much larger 
increase of 1s electron density as a result of increasing RMT of Be. So the 
total electron density at R0 always increases if we increase RMT of Be (keeping 
all other things excatly the same). This observation agrees well with our final 
result from WIEN2K calculation that as a result of the compression of the BeO 
lattice 2s electron density at R0 increases but 1s electron density at R0 
decreases. 
?
d) The calculated result from WIEN2K (0.1% increase of the electron density at 
the nucleus as a result of 9% compression of BeO lattice) disagrees with the 
experimental result of 0.6% increase. If we assume that the 1s electron density 
at the nucleus would remain unchanged due to the compression and only consider 
the increase of 2s electron density as calculated by WIEN2K, then the total 
electron density at R0 increases by about 0.25% (which is about 40% of the 
experimental result and so a better result). 
?
e) I think the problem is with the calculation of 1s electron density of Be at 
the nucleus (at R0). As the RMT of Be is increased, 1s electron density at the 
nucleus also increases. In the case of valence 2s state electrons, you have the 
boundary condition that the atomic wave function should match with the 
interstitial wave function and so it is behaving properly unders compression. 
However in the case of 1s core state wave function, you are using a free atom 
model. As I understand 1s electrons are in scf crystal potential, but they are 
not constrained to stay within the RMT radius

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate experiments)

[Laurence Marks]

Small suggestion -- you may want to make the Be RMT rather larger than that
for O. You can check in case.outputm for how much charge is leaking out of
the core for the states of interest, and adjust. (I suspect that this won't
make much difference.)

2010/4/19 Amlan Ray 

> Dear Prof. Blaha,
> I am writing in response to your mail on this subject dated April 8, 2010.
> In the meantime, I have done the calculations you suggested.
>
> a) The electron capture rate by an electron-capturing  nucleus is
> proportional to the electron density averaged over the volume of the
> nucleus. The electron capture reaction of 7Be is 7Be+e- goes to
> 7Li+neutrino. In the case of 7Be decay, 10% of the time 7Li*(478 keV state)
> is produced and 90% of the time 7Li(g.s) is produced. So 10% of the time a
> 478 keV gamma ray photon is emitted as a result of the electron capture by
> 7Be. The intensity of this  478 keV gamma ray line is measured as a function
> of time to determine the half-life of 7Be (about 53 days). In this way, the
> electron capture rate of 7BeO was measured in normal condition and under 270
> kbar pressure (causing about 9% volume contraction of the lattice) and 0.6%
> increase of the electron capture rate was found under compression.
>
> Since the nuclear volume is very small, so the averaging over the nuclear
> volume should be a very small effect. So if we take electron density at a
> point within the nuclear volume and compare with the corresponding result
> under compression, then that should be approximately ok.
>
> b) As per your suggestion, I changed RT0 in case.struct file and performed
> both relativistic and non-relativistic calculations for BeO. WIEN2K is
> considering a point nucleus and so I took points very close and within the
> beryllium nuclear volume at R0=0.0001BU, 0.5Bu and 0.1BU. In the
> case of non-relativistic calculations, the absolute value of the electron
> density increased by about 0.15% from R0=0.0001BU to 0.1BU. In the case
> of relativistic calculations, the corresponding increase is by 0.28% (as
> expected). The absolute value of the electron density is about 1% higher for
> the relativistic calculation compared to non-relativistic calculation.
> However the increase of the electron density at R0 due to the compression of
> the lattice volume of BeO  by 9% remains about 0.1% for both the
> relativistic and non-relativistic calculations.
>
> c) I performed calculations considering (for Be) 1s as core state and 2s as
> valence state. I also performed  calculations considering both 1s and 2s as
> valence states. I also performed calculations by increasing Muffintin-radius
> RMT for Be from 1.45 BU to 1.49 BU. If I try to increase RMT further, then
> I am getting nn-error. Similarly for the compressed case of BeO, I could
> increase RMT (for Be) from 1.41 BU to 1.45 BU only.
>
> I find that the electron density decreases by about 0.1% when both 1s and
> 2s states are treated as valence states (for Be) compared to when 1s state
> is treated as core and 2s as valence (for Be). However the increase of the
> electron density at R0 due to the compression of BeO lattice remains about
> the same (0.1%) irrespective of how 1s and 2s states are treated.
>
> Regarding the effect of increasing the Muffin-tin radius RMT, I always
> found that the electron density at R0 increases very slightly as RMT is
> increased from 1.45 to 1.49 for Be. It happens for both relativistic and
> non-relativistic cases. I also studied this effect by treating 1s as core
> and 2s as valence (for Be). I found that 1s electron density at R0 always
> increases as a result of increasing RMT of Be, but 2s electron density at R0
> usually decreases for increasing RMT of Be. The overall effect is dominated
> by the much larger increase of 1s electron density as a result of increasing
> RMT of Be. So the total electron density at R0 always increases if we
> increase RMT of Be (keeping all other things excatly the same). This
> observation agrees well with our final result from WIEN2K calculation that
> as a result of the compression of the BeO lattice 2s electron density at R0
> increases but 1s electron density at R0 decreases.
>
> d) The calculated result from WIEN2K (0.1% increase of the electron density
> at the nucleus as a result of 9% compression of BeO lattice) disagrees with
> the experimental result of 0.6% increase. If we assume that the 1s electron
> density at the nucleus would remain unchanged due to the compression and
> only consider the increase of 2s electron density as calculated by WIEN2K,
> then the total electron density at R0 increases by about 0.25% (which is
> about 40% of the experimental result and so a better result).
>
> e) I think the problem is with the calculation of 1s electron density of Be
> at the nucleus (at R0). As the RMT of Be is increased, 1s electron density
> at the nucleus also increases. In the case of valence 2s state electrons,
> you have the boundary conditi

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

[Peter Blaha]

Hi,
I must admit that I don't know the physics of "electron capture" 
measurements, but a few thoughts:

a) Electron density at the "nucleus" ??? What kind of nucleus ?? A point 
nucleus (r=0) or a nucleus of finite size ?? Do you need the density at 
r=0 or an average over the volume of the nucleus or a larger area 
(Tomson radius as used for Hyperfine fields in M?ssbauer) ???

b) The printed density :RTO is not for r=0, but for the first radial 
mesh point r0 (PS: Of course you can change R0 to a smaller value, but 
be aware to use a meaningful value or the outer regions will have a very 
crude mesh).

c) The relativistic wf. at the nuclues diverge for a point-nucleus. Try 
to use NREL instead of RELA in case.struct. A non-relativistic calc. for 
Be should be ok.

d) The core electrons are solved in the scf-potential of the crystal 
(V_c + V_xc) in an central field approximation ("free atom") with a 
spherical potential only within the atomic sphere (numerical solution of 
the Dirac equation). The only problem: The Be 1s state is not completely 
confined within RMT, which may cause some artefacts.
Use spheres for Be as large as possible (or treat it as valence as you 
did anyway. But the difference in the resutls is suspicious...)

e) Usually M?ssbauer studies under pressure can be well described by our 
calculations.

Regards
Peter Blaha

Am 07.04.2010 12:26, schrieb Amlan Ray:
> Dear Stefaan,
> Thank you for your detailed message suggesting to check several things.
> I have now done those calculations and let me discuss the results and my
> thoughts.
> Regarding the question whether the 1s electron density at the nucleus
> should increase because of the compression of the beryllium atom, I
> still think it should increase (although WIEN2K is predicting that it
> should decrease) and the presence of the 2s electrons should not reverse
> this result and cause a decrease. 1s and 2s states are orthogonal and
> the total electron density at the nucleus is simply the sum of the two
> as WIEN2K code is also showing. However 2s electrons would certainly
> screen 1s electrons and as a result of the compression of 2s orbitals
> and the corresponding increase of 2s electron density at the nucleus,
> this screening effect would also increase. But I think this would be a
> higher order effect and cannot reverse the increase of 1s electron
> density at the nucleus due to the compression effect. For example, J.
> Bahcall (Phys. Rev. 128, 1207 (1962)) and Hartree and Hartree (Proc. R.
> Soc. London ser. A 150, 9 (1935)) found from their calculations that
> even if both the 2s electrons are removed from a beryllium atom (making
> 2s electron density at the nucleus =0), then also 1s electron density at
> the nucleus changes by only about a few tenth of a percent. This is
> because when 1s electron is very close the nucleus, it sees only the
> bare nucleus. In our case, WIEN2K is predicting only 10% increase of 2s
> electron density at the nucleus and so its effect on 1s electron density
> at the nucleus would be much smaller. On the other hand, the compression
> of 1s orbital should definitely increase the electron density at the
> nucleus. So the prediction of WIEN2K (decrease of 1s electron density at
> the nucleus due to compression) is still puzzling to me.
> Regarding the calculations I have done
> 1) R0 =0.0001BU = 5.29 Fermi in my calculation. So it is nuclear
> distance. I tried to make it smaller, but the code didi not take any
> smaller value and made it again = 0.0001 BU.
> 2) I performed calculations making both 1s and 2s valence states (-8 Ry
> input). For 9% volume compression of BeO lattice, it predicts 0.033%
> increase of total electron density at the nucleus. When I kept 1s as a
> core state, then the corresponding increase of total electron density at
> the nucleus was 0.09%. However if I compress BeO lattice volume by 15%,
> and treat both the 1s and 2s states as valence states, the corresponding
> increase of total electron density at the nucleus = 0.18%. On the other
> hand, if 1s is treated as a core state, then for 15% volume compression,
> the increase of total electron density at the nucleus= 0.15%.The
> experimental result regarding the increase of electron density at the
> nucleus due to 9% compression of BeO lattice is about 0.6% -0.8% (W..K
> Henseley et al., Science, 181, 1164 (1973) and L.g. Liu et al., Earth.
> Planet. Sci. Lett. 180, 163 (2000)). (However Liu's result of 0.8% is
> for amorphous beryllium hydroxide.)
> Mossbauer isomer shift is proportional to the difference of contact
> densities, but the electron capture rate is directly proportional to the
> electron density at the nucleus. I do not know if anyone has studied
> Mossbauer isomer shift under the effect of compression of the atom.
> I would like to know how WIEN2K is doing 1s state wavefunction
> calculation under compression. What is the relevant subroutine to look
> at and any reference about the wavefunction calculati

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

[Amlan Ray]

Dear Stefaan,
Thank you for your detailed message suggesting to check several things. I have 
now done those calculations and let me discuss the results and my thoughts.
?
Regarding the question whether the 1s electron density at the nucleus should 
increase because of the compression of the beryllium atom, I still think it 
should increase (although WIEN2K is predicting that it should decrease)?and the 
presence of the 2s electrons should not reverse this result and cause a 
decrease. 1s and 2s states are orthogonal and the total electron density at the 
nucleus?is simply the sum of the two as WIEN2K code is also showing. However 2s 
electrons would certainly screen 1s electrons and as a result of the 
compression of 2s?orbitals and the corresponding increase of 2s electron 
density at the nucleus, this screening effect would also increase. But I think 
this would be a higher order effect and cannot reverse the increase of 1s 
electron density at the nucleus due to the compression effect. For example, J. 
Bahcall (Phys. Rev. 128, 1207 (1962)) and Hartree and Hartree (Proc. R. Soc. 
London ser. A 150, 9 (1935)) found from their
 calculations that even if both the 2s electrons are removed from a?beryllium 
atom (making 2s electron density at the nucleus =0), then also 1s electron 
density at the nucleus changes by only about a few tenth of a percent. This is 
because when 1s electron is very close the nucleus, it sees only the bare 
nucleus. In our case, WIEN2K is predicting only 10%?increase of?2s electron 
density at the nucleus and so its effect on 1s electron density at the nucleus 
would be much smaller. On the other hand, the compression of 1s orbital should 
definitely increase the electron density at the nucleus. So the prediction of 
WIEN2K (decrease of 1s electron density at the nucleus due to compression)? is 
still puzzling to me. 
?
Regarding the calculations I have done
1) R0 =0.0001BU = 5.29 Fermi in my calculation. So it is nuclear distance. I 
tried to make it smaller, but the code didi not take any smaller value and made 
it again = 0.0001 BU. 
2) I performed calculations making both 1s and 2s valence states (-8 Ry input). 
For 9% volume compression of BeO lattice, it predicts 0.033% increase of total 
electron density at the nucleus. When I kept 1s as a core state, then the 
corresponding increase of total electron density at the nucleus was 0.09%. 
However if I compress BeO lattice volume by 15%, and treat both the?1s and 2s 
states as valence states, the corresponding increase of total electron density 
at the nucleus = 0.18%. On the other hand, if 1s is treated as a core state, 
then for 15% volume compression, the increase of total electron density at the 
nucleus= 0.15%.The experimental result regarding the increase of electron 
density at the nucleus due to 9% compression of BeO lattice is about 0.6% 
-0.8%?(W..K Henseley et al., Science, 181, 1164 (1973) and L.g. Liu et al., 
Earth. Planet. Sci. Lett. 180, 163 (2000)). (However Liu's result of 0.8% is 
for amorphous beryllium hydroxide.) 
?
Mossbauer isomer shift is proportional to the difference of contact densities, 
but the electron capture rate is directly proportional to the electron density 
at the nucleus. I do not know if anyone has studied Mossbauer isomer shift 
under the effect of compression of the atom.
?
I would like to know how WIEN2K is doing 1s state wavefunction calculation 
under compression. What is the relevant subroutine to look at and any reference 
about the wavefunction calculation? Is it solving Schrodinger equation under 
both Coulomb and Hartree potential? N. Aquino et al. have performed (Phys. Lett 
A307, 326 (2003))?density functional calculations of a single compressed He 
atom placed in a spherical box. They have also recently completed such density 
functional calculations for compressed Li atom placed in a spherical box. It is 
found from their calculations that the 1s state electrons of a compressed He or 
Li atom very quickly start looking like a Thomas-Fermi atom where the electrons 
are in a box of radius equal to the mean radius of 1s?electrons and the 
electrons can be treated as free particles. The kinetic energy of 1s electrons 
increases as the inverse square of the radius of mean distance of 1s electrons 
from the nucleus
 (Thomas-Fermi atom result). 
?
I find if I take the increase of 1s electron energy (due to the compression) 
from WIEN2K or TB-LMTO calculations (both give similar results) and then apply 
simple Thomas-Fermi model of atom assuming that the increase of the energy of 
1s electrons (mostly kinetic energy increase) is due to the reduction of 1s 
orbital volume, then I can get a number for the increase of electron density in 
the box. If this is interpreted as the increase of electron density at the 
nucleus, then I get reasonable agreement with the experimental numbers of 
Henseley et al. (regarding BeO)?and also with our experimental results 
regarding the increase of ele

[Wien] Electron density at the nucleus

[Stefaan Cottenier]

> I have run BeO lattice case (space group P63mc) using WIEN2K code and 
> found that the Be 1s state energy is = -6.204169219 Ry and the electron 
> density at Be nucleus (RTO001) due to 1s core state is = 34.428627. 

(just to fill out a small detail: the fact that you are able in this 
case to separate the contribution by 1s and 2s electrons, is because the 
1s is the only core state, and the 2s the only valence state)

> Then 
> the code was run again by reducing the BeO lattice parameters by 5%. As 
> a result, Be 1s state energy increases to -5.971227606 Ry as 
> qualitatively expected from uncertainty principle considerations. The 
> core force also increases as expected and the total charge in sphere 1 
> also increases by about 0.3%. However as a result of the compression, 
> the electron density at the nucleus due to the core 1s state decreases 
> to 34.331679 from the earlier value of 34.428627 by about 0.3%. This 
> result looks puzzling. As a result of compression, the kinetic energy of 
> Be 1s state should increase and the 1s state electrons should be 
> confined to a smaller volume thus increasing the electron density at the 
> nucleus. The electron density of 2s states of Be at the nucleus 
> increases due to the compression as expected. So the puzzle is why the 
> electron density of the core 1s state of Be is decreasing due to the 
> compression.

I'm not sure on this, just a try: your argument probably holds true for 
a hydrogen atom. But in Be, there is 1s as well as 2s at the nucleus. 
Doesn't the interaction between 1s (no nodes) and 2s (1 node) prevent 
you from making the same conclusions as for a single hydrogen orbital?

> I am interested to know how the calculation regarding the electron 
> density at the nucleus is being done in WIEN2K code and what are the 
> relevant subroutines to look at. If there is any published literature 
> then please also refer me to those papers.

The :RTO is found by taking the density at the nearest radial grid point 
(R0), and considering it to be constant over a sphere with radius R0. 
This is the R0 you find at the corresponding atom in case.struct.

It might be worthwhile to repeat the calculation with a R0 that is 
comparable to a nuclear radius. Does that lead to similar behaviour?

What happens if you take both 1s and 2s as valence states? (-8 as input 
for lstart)

There are issues about the divergence of the density at a point nucleus, 
and an incorrect behaviour near the nucleus that is due to the 
scalar-relativistic approximation. That makes the :RTO numbers 
suspicious to some extent (they do correlate reasonably with Mossbauer 
isomer shifts, but perhaps now with the decay rates you are looking at). 
These problems are discussed a.o. in the following two papers:

M. Filatov, Coordination Chemistry Reviews
http://dx.doi.org/10.1016/j.ccr.2008.05.002
(on an alternative method to determine electron density at the nucleus)

K. Koch et al., Phys. Rev. A
http://dx.doi.org/10.1103/PhysRevA.81.032507
(on p1/2 density at the nucleus by finite nucleus calculations)

Stefaan

[Wien] Electron density at the nucleus

[Amlan Ray]

Dear Prof. Blaha,
I have run BeO lattice case (space group P63mc) using WIEN2K code and found 
that the Be 1s state energy is = -6.204169219 Ry and the electron density at Be 
nucleus (RTO001) due to 1s core state is = 34.428627. Then the code was run 
again by reducing the BeO lattice parameters by 5%. As a result, Be 1s state 
energy increases to -5.971227606 Ry as qualitatively expected from uncertainty 
principle considerations. The core force also increases as expected and the 
total charge in sphere 1 also increases by about 0.3%. However as a result of 
the compression, the electron density at the nucleus due to the core 1s state 
decreases to 34.331679 from the earlier value of 34.428627 by about 0.3%. This 
result looks puzzling. As a result of compression, the kinetic energy of Be 1s 
state should increase and the 1s state electrons should be confined to a 
smaller volume thus increasing the electron density at the nucleus. The 
electron density of 2s states of Be at the
 nucleus increases due to the compression as expected. So the puzzle is why the 
electron density of the core 1s state of Be is decreasing due to the 
compression. The result given by WIEN2K also disagrees (by a factor of 5-6) 
with the experimental result regarding the observed increase of electron 
capture rate of 7BeO under compression.

I am interested to know how the calculation regarding the electron density at 
the nucleus is being done in WIEN2K code and what are the relevant subroutines 
to look at. If there is any published literature then please also refer me to 
those papers. 

With best regards
 Amlan Ray
Address
Amlan Ray
Variable Energy Cyclotron Center
1/AF, Bidhna Nagar
Kolkata - 700064
India



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[Wien] electron density plots

[shouxincui shouxincui]

Dear Wien Users,
I have a question about electron density plots. How to write the name of atoms 
on the picture of electron density in the program ? I know the software (for 
example Coredraw) can do this. Who can write a shell bash program to gnuplot to 
write the name of atoms? 
Could you help me? Thanks.
Best regards,
Cui



  
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[Wien] electron density plot

[Georg Eickerling]

You might also try Xcrysden to run the 
density calculations (File-> Open 
WIEN2K-> Calculate and Render Density). 
This is also the way to go if you want 
to calculate 3D grids of the electron 
density.

regards,

Georg


muniroh schrieb:
> Dear wien users,
> Although sound quite silly, but can any one tell me exactly as how to 
> electron density calculated? Which input and output files are related?
> Thanks in advance..
> 
> regards,
> zira
> 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 

Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer Chemische Physik und 
Materialwissenschaften
Universitaetsstr. 1
86159 Augsburg

E-Mail: 
georg.eickerling at physik.uni-augsburg.de
Phone:  +49-821-598-3354
FAX:+49-821-598-3227
WWW:http://www.physik.uni-augsburg.de/cpm/
=

[Wien] electron density plot

[zhao]

Table 4.2 on page 35 of WIEN's usersguide has told you what you need in
order to calculate the electron density with LAPW5 program. 

Zhao


? 2008-05-21?? 21:34 -0700?muniroh???
> Dear wien users,
> Although sound quite silly, but can any one tell me exactly as how to
> electron density calculated? Which input and output files are related?
> Thanks in advance..
> 
> regards,
> zira
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] electron density plot

[muniroh]

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[Wien] electron density plot

[muniroh]

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