Re: [Wien] creating a supercell

2018-10-19 Thread shaymlal dayananda 
Dear Prof. L. Marks
Thank you again. I will go through this.
Daya 

On Friday, October 19, 2018 2:53 PM, Laurence Marks 
 wrote:
 

 I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it 
is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda  
wrote:

Dear Prof. L. Marks
Thank you very much for quick response.

This is a (semiconductor) oxide. Can you please let me know the correct way I 
have to follow to create this structure with vaccuum,? any code, etc.?

My target is calculating the "work function".

Thank you in advance
Daya



On Friday, October 19, 2018 2:25 PM, Laurence Marks  
wrote:


Is this a metal, single element compound or an oxide (insulator)? If it is a 
compound probably none of the methods is right. Otherwise all are equally right 
or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda  
wrote:

Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction.

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method?

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya





-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 
4D:MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender 
equity, www.cfw.org/100-percentCo-Editor, Acta Cryst 
A___
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
A___
Wien mailing list
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Re: [Wien] creating a supercell

2018-10-19 Thread Laurence Marks 
I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides
it is not so easy!

On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda 
wrote:

> Dear Prof. L. Marks
>
> Thank you very much for quick response.
>
> This is a (semiconductor) oxide. Can you please let me know the correct
> way I have to follow to create this structure with vaccuum,? any code, etc.?
>
> My target is calculating the "work function".
>
> Thank you in advance
>
> Daya
>
>
>
> On Friday, October 19, 2018 2:25 PM, Laurence Marks <
> l-ma...@northwestern.edu> wrote:
>
>
> Is this a metal, single element compound or an oxide (insulator)? If it is
> a compound probably none of the methods is right. Otherwise all are equally
> right or wrong. (30 bohr seems to be anomalously large.)
>
> On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda 
> wrote:
>
> Dear developers and users
>
>
> I need to generate a supercell for a CYZ structure for workfunction
> calculation with WIEN2k 18.2.
> However "supercell" program in Wien2k does not support this group. Hence I
> found two other methods to create the supercell.
>
> one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom)
> with orthorhombic structure.Thus I thought to create a supercell of the
> size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction.
>
> In the second method, by using METADISE code, I can create a surface along
> 010 and then the supercell based on that and add the vacuum.
>
> I felt that VESTA method is easy to do. But I am bit hesitated if I am has
> a wrong structure with VESTA (missing symmetry or anything).
>
> Can someone please let me know, if you know, which is the correct way? or
> what is wrong with VESTA method?
>
> I am waiting for your answer to continue my calculation
>
> Thank you for your valuable comments
>
> Daya
>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu 
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> 
> Co-Editor, Acta Cryst A
> ___
> 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
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
Wien mailing list
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] creating a supercell

2018-10-19 Thread shaymlal dayananda 
Dear Prof. L. Marks
Thank you very much for quick response.

This is a (semiconductor) oxide. Can you please let me know the correct way I 
have to follow to create this structure with vaccuum,? any code, etc.?

My target is calculating the "work function".

Thank you in advance
Daya

 

On Friday, October 19, 2018 2:25 PM, Laurence Marks 
 wrote:
 

 Is this a metal, single element compound or an oxide (insulator)? If it is a 
compound probably none of the methods is right. Otherwise all are equally right 
or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda  
wrote:

Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction. 

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method?

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya





-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
A___
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


   ___
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Re: [Wien] creating a supercell

2018-10-19 Thread Laurence Marks 
Is this a metal, single element compound or an oxide (insulator)? If it is
a compound probably none of the methods is right. Otherwise all are equally
right or wrong. (30 bohr seems to be anomalously large.)

On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda 
wrote:

> Dear developers and users
>
>
> I need to generate a supercell for a CYZ structure for workfunction
> calculation with WIEN2k 18.2.
> However "supercell" program in Wien2k does not support this group. Hence I
> found two other methods to create the supercell.
>
> one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom)
> with orthorhombic structure.Thus I thought to create a supercell of the
> size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction.
>
> In the second method, by using METADISE code, I can create a surface along
> 010 and then the supercell based on that and add the vacuum.
>
> I felt that VESTA method is easy to do. But I am bit hesitated if I am has
> a wrong structure with VESTA (missing symmetry or anything).
>
> Can someone please let me know, if you know, which is the correct way? or
> what is wrong with VESTA method?
>
> I am waiting for your answer to continue my calculation
>
> Thank you for your valuable comments
>
> Daya
>
>
>

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

2018-10-19 Thread shaymlal dayananda 
Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction. 

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method? 

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya


___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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