[Wien] creating a supercell

[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

[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.)

Post by 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

[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 <L-***@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 <***@yahoo.com> 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

[Laurence Marks]

I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides
it is not so easy!

Post by 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 <
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.)
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
MURI4D.numis.northwestern.edu <http://muri4d.numis.northwestern.edu/>
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[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 <L-***@northwestern.edu> 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 <***@yahoo.com> 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-***@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 <***@yahoo.com> 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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