Re: [Wien] charge density

[Xavier Rocquefelte]

Could you clarify your question. What do you mean by "each range"?

- Energy range

- Density value



Le 13/11/2016 à 16:54, boudiaf khadidja a écrit :

Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to 
plot or get the values of each range for the charge density; What can 
i do ?

Best regardes.


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


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

[Wien] charge density

[boudiaf khadidja]

Dear Wien2k user
I use VIETA to plot the charge density ;But I need to know a way to plot or
get the values of each range for the charge density; What can i do ?
Best regardes.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[prasenjit roy]

Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal,

   Thank you very much for your responses. I Have carefully thought
about your suggestions.

   I completely agree with the fact that the integration of the charge
density is, and should be dependent on the density of the mesh. As I
understood, your suggestion is that the accuracy of integration increases
with a denser mesh. A proper weight factor might help, but I do not know
how it can be implemented during the integration of the charge density
file. According to my knowledge, the mesh is created to make tiny volumes
of equal size, within the unit cell. And the charge density is actually the
small charge within that tiny volume.

   If the above is true, I have two inquiries. First, what is the scale
of the charge density plot as drawn in Xcrysden. Secondly, as the
integration of the charge density mesh can not lead to the total charge
contained within the unit cell; what can be the size of a reasonably dense
mesh that produce an acceptable image of charge density plot {specially
around the core}. This is very much important for drawing the charge
density difference of almost exactly similar unitcell with a tiny shift of
a single atom in real space.

   P.S. As Alias Assmann predicted some scale factor, I think this is not
just the volume (the unitcell I used has volume 213.81 Å^3).

Thank you very much, with kind regards,
Prasenjit

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805

On Thu, Oct 8, 2015 at 7:34 PM, prasenjit roy 
wrote:

> Dear Prof. Laurence Marks and Dr. Gavin Abo,
>
>  I want to obtain the total number of electron in the
> unit cell, by summing over the total charge density within that unitcell
> and then match that number to the "atomic numbers times the respective
> multiplicity". Since WIen2K is full electron code, I expect these two be
> equal.
>
>  I actually used wien2venus.py and generated
> case.rho3d already (with -S option). The system I worked on is :
> Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the
> densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So,
> what exactly I need to do in order to get 394 electrons? The answer totally
> depends on how Wien2K (and in this case wien2venus.py) write this
> case.rho3d, in which format.
>
> I am copying the head of the case.rho3d file.
>
> --
>
> cell
>
> 11.577350  11.577350  12.430392
>
> 90.00  90.00  120.10
>
> 74  74  80 11.577350  11.577350  12.430392
>
>  1.53087370e+04  1.07070090e+02  1.59715700e+01  4.54635570e+00
> 3.16747870e+00
>
>  1.98851650e+00  1.10770850e+00  5.92331460e-01  3.20779160e-01
> 1.82854040e-01
>
>  1.12909070e-01  7.67608340e-02  5.74585830e-02  4.66722780e-02
> 4.02846880e-02
>
> ..
> It is a hexagonal unitcell, and the lattice parameters are given in Ry.
>
>  I hope, the problem is clear. Kindly help me solve it. Thank
> you again, with kind regards,
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[Víctor Luaña Cabal]

On Mon, Oct 12, 2015 at 04:43:24AM -0500, Laurence Marks wrote:
> Rather than giving the answer to the original question, I think it is
> better to try and encourage people to solve problems themselves -- perhaps
> I am being too much of an teacher, but that is my approach.
> 
> So, let me pose a question in response to the original question. What is
> the relationship between summing a set of values on a grid and the integral
> of a function sampled at a set of grid points. Think about this, and the
> reason why the numbers are very different will be obvious.
> 
> If they still do not completely agree (they wont), then think about the
> accuracy of numerical integration. It is quite important in DFT codes to
> remember that numerical integrations are never exact, and this leads to
> many small limitations.

Laurence,

I love your approach. May I continue?

There are two main strategies in doing a numerical integration. The
first is designing the geometry of the grid by simplicity and providing
each grid point an equal weight. The alternative approach is far more
complex, but it can also be more successful. The position and weight
of grid points can be used to improve the quality of the integration.

Best regards,
 Víctor Luaña
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[Laurence Marks]

Rather than giving the answer to the original question, I think it is
better to try and encourage people to solve problems themselves -- perhaps
I am being too much of an teacher, but that is my approach.

So, let me pose a question in response to the original question. What is
the relationship between summing a set of values on a grid and the integral
of a function sampled at a set of grid points. Think about this, and the
reason why the numbers are very different will be obvious.

If they still do not completely agree (they wont), then think about the
accuracy of numerical integration. It is quite important in DFT codes to
remember that numerical integrations are never exact, and this leads to
many small limitations.

On Mon, Oct 12, 2015 at 3:39 AM, Elias Assmann 
wrote:

> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 10/08/2015 07:34 PM, prasenjit roy wrote:
> > I want to obtain the total number of electron in the unit cell, by
> > summing over the total charge density within that unitcell and then
> > match that number to the "atomic numbers times the respective
> > multiplicity". Since WIen2K is full electron code, I expect these
> > two be equal.
>
> I have never tried that, but I would expect the number to depend quite
> sensitively on your mesh of r-points.  At least, this is what I saw
> when I looked at normalization of Wannier functions on an r-grid.
> Since you want also the core electrons, you could actually expect even
> larger spikes.
>
> > The system I worked on is : Mn6Fe6Si2P4 (total electron 394 in
> > unitcell). When I summed up all the densities over the mesh (I
> > chose 74*74*80 points), I obtained ~257050.
>
> However, this I would say sounds more like some missing factor …
> Units?  dV?
>
>
> Elias
>
>
> -BEGIN PGP SIGNATURE-
> Version: GnuPG v1
> Comment: Using GnuPG with Icedove - http://www.enigmail.net/
>
> iQIcBAEBAgAGBQJWG3HAAAoJEE/4gtQZfOqPmxoP/2pSiQe7vm2b5q9eyjN9X5VN
> pQvq+RUE8F5pjgSK8W86YlRCFK34TIw3b8g7OvRW6noaeUGLqszWpFArfF0ToRE7
> +kS9+YcVLzoogCSoan5demVARHdP5oyKcv08NOpQBwndPYgvCAlPm+nN+Wg9T/m+
> b6znR2WzoXdLaMxK3uQW94fK+D/T2k4fDRSrd0rU5BU7FztzJ/qnbiywtZqnJbZ5
> mXUJCQuC+E5Uw1XGEvWR8XIisW5n/ZY1d27PHRStSG3utFbZxfdhxYpHHSAWX0di
> SIO/DSfp1UGte3sfcjmtc41QFNBod1El6frLxNehmEhY4jMgsJRWST4qEblLdfk4
> fSz0cSRplff4WAQkiNUnFK2wiHtB/ZceiXDM1dxZmo76ItkyBMu0oDUpwpw75r3f
> s+otHS2XPsMnd9knD0D7SXf5Ko3qNNR/Sj0hWBfpdPwHmDpg8k0clu23vGc6srWK
> ISJrtABNcSDBuJp9IhURLc7VpbUCfKJ0WFXSLLorTXM5eb2oNJT+MPm4EDxK9zyQ
> gaMcnV3nxoYYsNjgVwG4Du8XZO90T+Zc8AAdP7t1VW88QAMy85g9q1CH21AS3nnk
> HSna4W7R3vTd2XP2cTQ2UYIKBzyBQYj/9HbNV7F0e5FlzMfirgPj3j2HVvTJLVYm
> murT9xCL6Q8O0PH6SZHw
> =Gwas
> -END PGP SIGNATURE-
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[Elias Assmann]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

On 10/08/2015 07:34 PM, prasenjit roy wrote:
> I want to obtain the total number of electron in the unit cell, by
> summing over the total charge density within that unitcell and then
> match that number to the "atomic numbers times the respective
> multiplicity". Since WIen2K is full electron code, I expect these
> two be equal.

I have never tried that, but I would expect the number to depend quite
sensitively on your mesh of r-points.  At least, this is what I saw
when I looked at normalization of Wannier functions on an r-grid.
Since you want also the core electrons, you could actually expect even
larger spikes.

> The system I worked on is : Mn6Fe6Si2P4 (total electron 394 in
> unitcell). When I summed up all the densities over the mesh (I
> chose 74*74*80 points), I obtained ~257050.

However, this I would say sounds more like some missing factor …
Units?  dV?


Elias


-BEGIN PGP SIGNATURE-
Version: GnuPG v1
Comment: Using GnuPG with Icedove - http://www.enigmail.net/
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=Gwas
-END PGP SIGNATURE-
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[prasenjit roy]

Dear Prof. Laurence Marks and Dr. Gavin Abo,

 I want to obtain the total number of electron in the
unit cell, by summing over the total charge density within that unitcell
and then match that number to the "atomic numbers times the respective
multiplicity". Since WIen2K is full electron code, I expect these two be
equal.

 I actually used wien2venus.py and generated case.rho3d
already (with -S option). The system I worked on is : Mn6Fe6Si2P4 (total
electron 394 in unitcell). When I summed up all the densities over the mesh
(I chose 74*74*80 points), I obtained ~257050. So, what exactly I need to
do in order to get 394 electrons? The answer totally depends on how Wien2K
(and in this case wien2venus.py) write this case.rho3d, in which format.

I am copying the head of the case.rho3d file.
--

cell

11.577350  11.577350  12.430392

90.00  90.00  120.10

74  74  80 11.577350  11.577350  12.430392

 1.53087370e+04  1.07070090e+02  1.59715700e+01  4.54635570e+00
3.16747870e+00

 1.98851650e+00  1.10770850e+00  5.92331460e-01  3.20779160e-01
1.82854040e-01

 1.12909070e-01  7.67608340e-02  5.74585830e-02  4.66722780e-02
4.02846880e-02
..
It is a hexagonal unitcell, and the lattice parameters are given in Ry.

 I hope, the problem is clear. Kindly help me solve it. Thank
you again, with kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[Laurence Marks]

If you really just want to know the total number of electrons, it is the
sum of the atomic numbers times the respective multiplicity -- no need to
do anything more. It is printed out in mixer, do a grep on :NEC.

I suspect that you want to do something else.

On Thu, Oct 8, 2015 at 11:23 AM, Gavin Abo  wrote:

> For XCrySDen, you should be able to save the 3D density as an xsf file
> [1-3].  You should be able to change the Norm. Flag in XCrySDen from
> valence (VAL) to total (TOT) [4].
>
> If you use wien2venus.py:
>
> If you run "wien2venus.py -h" in a terminal, it should show you that the
> -S flag is needed for the total density.
>
> usage: venus.py [-h] [-v] [-p] [-S|V|C|R|T] nx ny nz
> -h print help.
> -c complex version of lapw5.
> -t trigonal case.
> -v verbose mode.
> -p preserve intermediate files
> -S generate total density map from case.clmsum (default)
> -V generate valence density map from case.clmval
> -C generate coulomb potential map from case.vcoul
> -R generate exchange-correlation potential map from case.r2v
> -T generate total potential map from case.vtotal
>
> The 3D density should be written to case.rho3d [5].
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html
> [2] http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html
> [3] http://www.xcrysden.org/doc/density.html
> [4] http://www.xcrysden.org/doc/wien.html#__toc__9
> [5]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html
>
> On 10/8/2015 6:43 AM, prasenjit roy wrote:
>
> Dear Prof. Blaha and WIEN2K users.
>
>  I want to obtain the total number of electrons within
> the unitcell from charge density. So I think I have to sum up all the
> charge density within the unit cell. How to do that?
>
>  As far I understood from the Wien2K forum is that:
> first plot the 3D charge density using XCRYSDEN or VESTA(using
> wien2venus.py). Then save the file and sum up those values, and obtain the
> total charge. I am interested in total charge, not the valence charge.
>
>  The problem is, after seeing the isosurface plots
> using xcrysden following a lapw5 run,  I dont know which file the 3D charge
> density was written.
>
> Kindly help me to solve the problems. Thank you very much, with kind
> regards
>
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

[Gavin Abo]

For XCrySDen, you should be able to save the 3D density as an xsf file 
[1-3].  You should be able to change the Norm. Flag in XCrySDen from 
valence (VAL) to total (TOT) [4].


If you use wien2venus.py:

If you run "wien2venus.py -h" in a terminal, it should show you that the 
-S flag is needed for the total density.


usage: venus.py [-h] [-v] [-p] [-S|V|C|R|T] nx ny nz
-h print help.
-c complex version of lapw5.
-t trigonal case.
-v verbose mode.
-p preserve intermediate files
-S generate total density map from case.clmsum (default)
-V generate valence density map from case.clmval
-C generate coulomb potential map from case.vcoul
-R generate exchange-correlation potential map from case.r2v
-T generate total potential map from case.vtotal

The 3D density should be written to case.rho3d [5].

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html

[2] http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html
[3] http://www.xcrysden.org/doc/density.html
[4] http://www.xcrysden.org/doc/wien.html#__toc__9
[5] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html


On 10/8/2015 6:43 AM, prasenjit roy wrote:

Dear Prof. Blaha and WIEN2K users.

 I want to obtain the total number of electrons 
within the unitcell from charge density. So I think I have to sum up 
all the charge density within the unit cell. How to do that?


 As far I understood from the Wien2K forum is 
that: first plot the 3D charge density using XCRYSDEN or VESTA(using 
wien2venus.py). Then save the file and sum up those values, and obtain 
the total charge. I am interested in total charge, not the valence charge.


 The problem is, after seeing the isosurface plots 
using xcrysden following a lapw5 run,  I dont know which file the 3D 
charge density was written.


Kindly help me to solve the problems. Thank you very much, with kind 
regards


Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] CHARGE DENSITY --> TOTAL CHARGE

[prasenjit roy]

Dear Prof. Blaha and WIEN2K users.

 I want to obtain the total number of electrons within
the unitcell from charge density. So I think I have to sum up all the
charge density within the unit cell. How to do that?

 As far I understood from the Wien2K forum is that:
first plot the 3D charge density using XCRYSDEN or VESTA(using
wien2venus.py). Then save the file and sum up those values, and obtain the
total charge. I am interested in total charge, not the valence charge.

 The problem is, after seeing the isosurface plots
using xcrysden following a lapw5 run,  I dont know which file the 3D charge
density was written.

Kindly help me to solve the problems. Thank you very much, with kind regards

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Charge density plot

[Peter Blaha]

Yes. Look at the examples and eg. w2web charge density plotting. You can 
specify a tiny E-window when calculatingx lapw2 -all e1 e2,

so that only your desired eigenvalue is in that range.

(Of course, you can also create a k-mesh with only "your" k-point, run 
 x lapw1 and   x lapw2 with the proper E-window.


Am 17.07.2013 03:36, schrieb Chang-Jong Kang:

Dear Prof. Blaha and Wien2k users,

I would like to plot charge density which contains only particular
k-point and energy range.

Is it possible?


Best regards,
Chang-Jong Kang


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



--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Charge density plot

[Chang-Jong Kang]

Dear Prof. Blaha and Wien2k users,

I would like to plot charge density which contains only particular k-point
and energy range.

Is it possible?


Best regards,
Chang-Jong Kang
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] charge density analysis

[Peter Blaha]

In a spin-polarized calculation, both, the spin-up and the spin-dn
densities are used when runningx lapw5 -up/dn. Depending on the flag
 "ADD" or "SUB" it will then calculate:

up +/- dn-density  (or dn +/- up), and this is of course NOT spherical
symmetric for an Fe2+ ion.

You can  mv case.clmvaldn case.clmvaldn_saveand then
   x lapw5 -up
will plot solely the spin-up density.


On 06/04/2013 08:03 AM, 王静 wrote:
> Hi! there,
> 
> I am doing some calculations about Fe2+. The DOS plot indicates the spin 
> down channel is full-filled by five d-electrons and the spin up channel is 
> occupied by the sixth one. The charge density has been drawn by Xcrysden. In 
> my opinion, the spin down channel should be a perfect ball since it has five 
> d-electrons. In fact, as in the attached file(the unit cell is not give 
> because the size is too large to be uploaded), it does not. In the 
> calculation, the density flag is SCF density, spin flag is spin density, the 
> Norm flag is valence density and Debug Flag is no debug.
> Did I misunderstand something? Any suggestions would be appreciated.
> 
> Thanks very much!
> 
>  WANG jing
> wangjingj...@ciac.jl.cn
> 　　2013-06-04
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] charge density analysis

[王静]

Hi! there,

   I am doing some calculations about Fe2+. The DOS plot indicates the spin 
down channel is full-filled by five d-electrons and the spin up channel is 
occupied by the sixth one. The charge density has been drawn by Xcrysden. In my 
opinion, the spin down channel should be a perfect ball since it has five 
d-electrons. In fact, as in the attached file(the unit cell is not give because 
the size is too large to be uploaded), it does not. In the calculation, the 
density flag is SCF density, spin flag is spin density, the Norm flag is 
valence density and Debug Flag is no debug. 
Did I misunderstand something? Any suggestions would be appreciated.

   Thanks very much!

WANG jing
wangjingj...@ciac.jl.cn
　　2013-06-04
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Charge density plots

[Jameson Maibam]

Can anybody tell me how to use OpenDX with  Wien2k for charge density plots
?
Jameson Maibam
-- next part --
An HTML attachment was scrubbed...
URL: 

[Wien] charge density of a single atom

[Peter Blaha]

Besides the fact that a numerical integration of the 3D density on a grid will 
be very inaccurate,
did you consider that with "ANG" you get the electron density in units of 
e/Ang^3, while you probably
integrated over bohrs ...

Am 16.05.2011 10:55, schrieb Dr. Sharat Chandra:
>
> Hi
>
> I am interested in obtaining the variation in the charge density with respect 
> to r, for isolated Y atom. For this I have seen the convergence of total 
> energy with respect to the
> unit cell length, RMT*kmax and Gmax and I use a single k-point for all the 
> calculations. I obtain 15 a.u. as the converged unit cell parameter. I have 
> put the atom in the centre
> of the unit cell. scf shows that there are 11 electrons in the valence band, 
> ie., 4s2, 4p6, 4d1, 5s2. The input for lapw2 in electron density calculation 
> is the range of the
> valence electrons energy obtained in the scf file. I carry out the 
> calculation of the 3D charge density using XCrysden, using RHO, ANG, VAL, 
> NODEBUG as the inputs for lapw5 program.
>
> I calculate the the distribution of the charge density from the (1/2,1/2,1/2) 
> to (1,1/2,1/2) direction along the single line to get the rho(r) versus r on 
> a 300 point grid from
> the xsf data save by XCrysden. When I perform an integration of this data (by 
> integrating the r versus 4*pi*r^2*rho(r) data) to obtain the total charge, I 
> get ~20 electrons. I
> should be getting either 11 electrons, or 39 electrons, which is the atomic 
> number of Y, what I get is neither here nor there.
>
> Can you please tell me what I am doing wrong? Is it that I have to use AIM to 
> get the real charge density, or any other method is to be used?
>
> Regards
>
> Sharat Chandra
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

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

[Wien] charge density of a single atom

[Dr. Sharat Chandra]

Hi

I am interested in obtaining the variation in the charge density with respect 
to r, for isolated Y atom. For this I have seen the convergence of total energy 
with respect to the unit cell length, RMT*kmax and Gmax and I use a single 
k-point for all the calculations. I obtain 15 a.u. as the converged unit cell 
parameter. I have put the atom in the centre of the unit cell. scf shows that 
there are 11 electrons in the valence band, ie., 4s2, 4p6, 4d1, 5s2. The input 
for lapw2 in electron density calculation is the range of the valence electrons 
energy obtained in the scf file. I carry out the calculation of the 3D charge 
density using XCrysden, using RHO, ANG, VAL, NODEBUG as the inputs for lapw5 
program.

I calculate the the distribution of the charge density from the (1/2,1/2,1/2) 
to (1,1/2,1/2) direction along the single line to get the rho(r) versus r on a 
300 point grid from the xsf data save by XCrysden. When I perform an 
integration of this data (by integrating the r versus 4*pi*r^2*rho(r) data) to 
obtain the total charge, I get ~20 electrons. I should be getting either 11 
electrons, or 39 electrons, which is the atomic number of Y, what I get is 
neither here nor there.

Can you please tell me what I am doing wrong? Is it that I have to use AIM to 
get the real charge density, or any other method is to be used?

Regards

Sharat Chandra

[Wien] charge density of a single atom

[Dr. Sharat Chandra]

Hi

I am interested in obtaining the variation in the charge density with 
respect to r, for isolated Y atom. For this I have seen the convergence of 
total energy with respect to the unit cell length, RMT*kmax and Gmax and I 
use a single k-point for all the calculations. I obtain 15 a.u. as the 
converged unit cell parameter. I have put the atom in the centre of the 
unit cell. scf shows that there are 11 electrons in the valence band, ie., 
4s2, 4p6, 4d1, 5s2. The input for lapw2 in electron density calculation is 
the range of the valence electrons energy obtained in the scf file. I 
carry out the calculation of the 3D charge density using XCrysden, using 
RHO, ANG, VAL, NODEBUG as the inputs for lapw5 program.

I calculate the the distribution of the charge density from the 
(1/2,1/2,1/2) to (1,1/2,1/2) direction along the single line to get the 
rho(r) versus r on a 300 point grid from the xsf data save by XCrysden. 
When I perform an integration of this data (by integrating the r versus 
4*pi*r^2*rho(r) data) to obtain the total charge, I get ~20 electrons. I 
should be getting either 11 electrons, or 39 electrons, which is the 
atomic number of Y, what I get is neither here nor there.

Can you please tell me what I am doing wrong? Is it that I have to use AIM 
to get the real charge density, or any other method is to be used?

Regards

Sharat Chandra

[Wien] charge density plots

[hazem salem]

Hi wien users,
??? I want to plot the charge density as a contour plot from 
case.rho using origin. Can someone tell me how to do this please?

thanks

Hazem


  
-- next part --
An HTML attachment was scrubbed...
URL: 

[Wien] Charge density plot for s-valence electrons

[Amlan Ray]

Dear WIEN2K users,
I want to create a charge density plot for s-valence electrons (charge density 
versus distance from the corresponding atomic nucleus) and need help in this 
regard. Starting with case.clmval file, I can create charge density plot for 
all the valence electrons together?using lapw5. But I am interested to seperate 
out only the valence s-electron contribution. Can someone help me in this 
regard? I am using WIEN2K9.1 version. 
?
With best regards
?
 Amlan Ray
Address
?
Amlan Ray
Variable Energy Cyclotron Center
1/AF, Bidhannagar
Kolkata - 700064
India

-- next part --
An HTML attachment was scrubbed...
URL: 

[Wien] Charge density plot for s-valence electrons

[Peter Blaha]

You cannot plot the "s"-electron density in the unit cell.

You can plot the density of the "s-band", i.e. selecting a specific
energy region where s-states dominate).

Using a special input, it should also be possible to calculate the
s-density INSIDE the spheres only, (See UG, lapw2, EECE option)
but I doubt that this is meaningful since only a small fraction of s-charge
will be inside the sphere.

Am 06.12.2010 05:57, schrieb Amlan Ray:
> Dear WIEN2K users,
> I want to create a charge density plot for s-valence electrons (charge 
> density versus distance from the corresponding atomic nucleus) and need help 
> in this regard. Starting with
> case.clmval file, I can create charge density plot for all the valence 
> electrons together using lapw5. But I am interested to seperate out only the 
> valence s-electron
> contribution. Can someone help me in this regard? I am using WIEN2K9.1 
> version.
> With best regards
> Amlan Ray
> Address
> Amlan Ray
> Variable Energy Cyclotron Center
> 1/AF, Bidhannagar
> Kolkata - 700064
> India
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

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

[Wien] charge density plot for s-valence electrons

[Amlan Ray]

Dear WIEN2K users,
I want to create a charge density plot for s-valence electrons (charge density 
versus distance from the corresponding atomic nucleus) and need help in this 
regard. Staring with case.clmval file, I can create charge density plot for all 
the valence electrons together?using lapw5. But I am interested to seperate out 
only the valence s-electron contribution. Can someone help me in this regard? I 
am using WIEN2K9.1 version. 
?
With best regards
?
 Amlan Ray
Address
?
Amlan Ray
Variable Energy Cyclotron Center
1/AF, Bidhannagar
Kolkata - 700064
India

-- next part --
An HTML attachment was scrubbed...
URL: 

[Wien] Charge density for particular k and eigenvalue

[Lukasz Plucinski]

Dear Prof. Blaha,

Thank you -- this should solve my problem.

Lukasz




Peter Blaha wrote:
> If the particular eigenvalue is far enough away from everything else,
> just specify EMIN EMAX for the E-range in lapw2 to calculate the
> charge density just from eigenvalues within this range.
>
> Eventually you have to recalculate this single k-point alone (lapw1 with
> modified case.klist) and then select the E-window in lapw2.
>
>
> Lukasz Plucinski schrieb:
>   
>> Hello,
>>
>> I have calculated surface electronic structure using large slab. I can 
>> see 2 surface states and I would like to see what is the difference 
>> between them.
>>
>> Can I use Tasks/El.Dens. to get charge density related to the particular 
>> k and eigenvalue ?
>>
>> Regards,
>>
>> Lukasz
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>
>   

[Wien] Charge density for particular k and eigenvalue

[Peter Blaha]

If the particular eigenvalue is far enough away from everything else,
just specify EMIN EMAX for the E-range in lapw2 to calculate the
charge density just from eigenvalues within this range.

Eventually you have to recalculate this single k-point alone (lapw1 with
modified case.klist) and then select the E-window in lapw2.


Lukasz Plucinski schrieb:
> Hello,
> 
> I have calculated surface electronic structure using large slab. I can 
> see 2 surface states and I would like to see what is the difference 
> between them.
> 
> Can I use Tasks/El.Dens. to get charge density related to the particular 
> k and eigenvalue ?
> 
> Regards,
> 
> Lukasz
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

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

[Wien] Charge density for particular k and eigenvalue

[Lukasz Plucinski]

Hello,

I have calculated surface electronic structure using large slab. I can 
see 2 surface states and I would like to see what is the difference 
between them.

Can I use Tasks/El.Dens. to get charge density related to the particular 
k and eigenvalue ?

Regards,

Lukasz

[Wien] charge density

[Peter Blaha]

After SCF, just calculate the desired k-point (delete all
others from case.klist) with lapw1, then run lapw2 with an energy range 
as desired (-all Emin Emax; usually Emax=EF; use eg. TEMP, but not TETRA 
in case.in2).
With the resulting case.clmval file you plot densities in lapw5 as usual.

Tulika Maitra schrieb:
> Dear WIEN2k users,
> 
> I would like to know if it is possible to calculate
> charge density for a particular K point (for example Gamma point).
> Usually the charge density calculated via lapw5 takes into
> account all the K points in the irreducible Brillouin zone.
> Is it possible that I can calculate the charge density
> taking the contribution only from a certain K point?
> 
> Thanks for any help.
> 
> Best regards
> 
> Tulika
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
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] charge density

[Tulika Maitra]

Dear WIEN2k users,

I would like to know if it is possible to calculate
charge density for a particular K point (for example Gamma point).
Usually the charge density calculated via lapw5 takes into
account all the K points in the irreducible Brillouin zone.
Is it possible that I can calculate the charge density
taking the contribution only from a certain K point?

Thanks for any help.

Best regards

Tulika

[Wien] charge density difference

[hazem salem]

Dear WIEN2k usres,

 I want to plot the charge density difference 
to see the bonding in ZrO2. In this case, I did the following:

1. change the N to P in the case.inst file
2.  x lstart -sigma
3. x lapw5
6. rhoplot

So does this mean that I got the charge density difference between ZrO2 and the 
atomic densities of Zr and O?? 

Thanks in advance
Hazem


  

Never miss a thing.  Make Yahoo your home page. 
http://www.yahoo.com/r/hs
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080210/75c40676/attachment.html