[Pw_forum] Thin Film

[Stephen Smith]

Hello All,
 I am trying to simulate a material of a certain thickness onto which a
thin film is applied. Please explain how to 1) modify the supercell. I am
trying to use the Modify option in XCrysDen, but the option is not working.
QE requires the coordinates for all the atoms in the supercell, but I don't
know how to determine them. Any advice?
2) How do I determine the coordinates for the atoms of the thin film if I
do not know where they attach to the first material?
Thanks,
Stephen
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[Pw_forum] thin film

[Yue-Wen Fang]

You can try to use pwgui in Quantum Espresso. Personally, there are many
ways to generate the positions.
For example, you can write a fortran program to export them, or just write
the positions based on the geometry.

2013/11/19 Halima Zaari 

> some one help me pleaze haw i can generate the atomic position and the
> vaccumm  of thin film (monolayer bilayer ...)
> thank you in advance
>
> --
> H.ZAARI
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email:
> * halimazaari at gmail.com *
>
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-- 

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education
East China Normal University  
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[Pw_forum] thin film

[Halima Zaari]

thank you very much for your answers.


2013/11/18 ehsan targholi 

> hi
> Dear Halima
> if you have 'GaussView ' or 'Hyperchem' , you easily can generate the
> atomic position and the vaccumm  of thin film . i attach  one file and one
> screen shot of this software. but this software is not free.
>
> best regard
> ehsan targholi
> graduate student of iust
>
>
> On Mon, Nov 18, 2013 at 11:02 PM, Halima Zaari  gmail.com>wrote:
>
>> some one help me pleaze haw i can generate the atomic position and the
>> vaccumm  of thin film (monolayer bilayer ...)
>> thank you in advance
>>
>> --
>> H.ZAARI
>> PhD Student in laboratory of magnetism and physics of high energy
>> Faculty of Sciences in Rabat - Morocco
>> Email:
>> * halimazaari at gmail.com *
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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-- 
H.ZAARI
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Email:
* halimazaari at gmail.com *
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[Pw_forum] thin film

[ehsan targholi]

hi
Dear Halima
if you have 'GaussView ' or 'Hyperchem' , you easily can generate the
atomic position and the vaccumm  of thin film . i attach  one file and one
screen shot of this software. but this software is not free.

best regard
ehsan targholi
graduate student of iust


On Mon, Nov 18, 2013 at 11:02 PM, Halima Zaari wrote:

> some one help me pleaze haw i can generate the atomic position and the
> vaccumm  of thin film (monolayer bilayer ...)
> thank you in advance
>
> --
> H.ZAARI
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email:
> * halimazaari at gmail.com *
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] thin film

[Halima Zaari]

some one help me pleaze haw i can generate the atomic position and the
vaccumm  of thin film (monolayer bilayer ...)
thank you in advance

-- 
H.ZAARI
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Email:
* halimazaari at gmail.com *
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[Pw_forum] thin film

[Sanjeev Gupta]

in addition, you can use many graphical packages or better way use xcrysden
and define the unit cell and then play around it. Further, I would like to
say read first solid state physics book for it.

bests
sanjeev


On Mon, Nov 18, 2013 at 5:12 PM, Yue-Wen Fang  wrote:

> You can try to use pwgui in Quantum Espresso. Personally, there are many
> ways to generate the positions.
> For example, you can write a fortran program to export them, or just write
> the positions based on the geometry.
>
> 2013/11/19 Halima Zaari 
>
>> some one help me pleaze haw i can generate the atomic position and the
>> vaccumm  of thin film (monolayer bilayer ...)
>> thank you in advance
>>
>> --
>> H.ZAARI
>> PhD Student in laboratory of magnetism and physics of high energy
>> Faculty of Sciences in Rabat - Morocco
>> Email:
>> * halimazaari at gmail.com *
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of 
> Education
> East China Normal University  
>
>
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

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[Pw_forum] thin film construction

[xirainbow]

Dear dev sharma :




> is XCRYSDEN have any option like we can cut 100 or 110 plane  and add
> vaccum to it to build a slab-vacuum system ???
>
I do not think so.


Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] thin film construction

[dev sharma]

Dear SIr,

is XCRYSDEN have any option like we can cut 100 or 110 plane  and add vaccum
to it to build a slab-vacuum system ???
Dev Sharma,
University of Delhi

On Fri, Sep 18, 2009 at 7:56 AM, xirainbow  wrote:

> Dear dev sharma?
> The following is a example about monolayer graphene with a vacuum about 10
> Angstrom.
> You can find that there is a large distance between neighboring layer with
> Xcrystden, which is the vacuum.
> For more information about this graphene example, you can visit
> http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html
>
> "*&CONTROL
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** calculation = 'scf' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** restart_mode =
> 'from_scratch' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** outdir =
> '/root/tmp' ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** pseudo_dir =
> '/home/raman/espresso-4.0.4/pseudo' ,*
>  /
>  *&SYSTEM
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ibrav =
> 4,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(1) =
> 4.608737,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(3) =
> 4.53,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** nat
> = 2,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ntyp
> = 1,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ecutwfc =
> 60.D0 ,
>  **/
>  **&ELECTRONS
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** conv_thr = 1.D-8
> ,
>  ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** mixing_beta = 0.3D0 ,
>  **/
> ATOMIC_SPECIES
>  ** ** ** C ** ** 12.0 ** C.pz-rrkjus.UPF
> ATOMIC_POSITIONS crystal
>  ** ** ** C ** ** ** ** ** 0.0 ** ** ** 0.0 ** ** **
> 0.0 ** ** ** 1 ** 1 ** 1
>  ** ** ** C ** ** ** ** ** 0.3 ** ** -0.3 ** ** **
> 0.0 ** ** ** 1 ** 1 ** 1
> K_POINTS automatic
>  ** 22 22 1 ** ** 0 0 0*"*
>
>
>
>
> *
>
> On Thu, Sep 17, 2009 at 5:45 PM, dev sharma  wrote:
>
>> Dear Sir,
>>  Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
>> ZnO and put vacuum in between two layers ???  It means we are using two mono
>> layers seprated by vacuum ??? and Sir, how we will put vaccum between two
>> layers means which inputs to study? Sir ZnO is ibrav=4, and if i will
>> put vacuum between supercell will the ibrav=4 not change ???   Is there any
>> example/material to study related or any such problem in forum ??
>> Thanks ,
>> With regards,
>> Dev Sharma,
>> Univeristy of Delhi
>>
>>
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
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[Pw_forum] thin film construction

[xirainbow]

Dear dev sharma?
The following is a example about monolayer graphene with a vacuum about 10
Angstrom.
You can find that there is a large distance between neighboring layer with
Xcrystden, which is the vacuum.
For more information about this graphene example, you can visit
http://blog.sina.com.cn/s/blog_5f15ead20100c9fu.html

"*&CONTROL
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** calculation = 'scf' ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** restart_mode = 'from_scratch'
,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** outdir =
'/root/tmp' ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** pseudo_dir =
'/home/raman/espresso-4.0.4/pseudo' ,*
 /
 *&SYSTEM
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ibrav =
4,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(1) = 4.608737,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** celldm(3) = 4.53,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** nat
= 2,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ntyp =
1,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ecutwfc = 60.D0
,
 **/
 **&ELECTRONS
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** conv_thr = 1.D-8 ,
 ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** ** mixing_beta = 0.3D0 ,
 **/
ATOMIC_SPECIES
 ** ** ** C ** ** 12.0 ** C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
 ** ** ** C ** ** ** ** ** 0.0 ** ** ** 0.0 ** ** **
0.0 ** ** ** 1 ** 1 ** 1
 ** ** ** C ** ** ** ** ** 0.3 ** ** -0.3 ** ** **
0.0 ** ** ** 1 ** 1 ** 1
K_POINTS automatic
 ** 22 22 1 ** ** 0 0 0*"*




*

On Thu, Sep 17, 2009 at 5:45 PM, dev sharma  wrote:

> Dear Sir,
>  Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
> ZnO and put vacuum in between two layers ???  It means we are using two mono
> layers seprated by vacuum ??? and Sir, how we will put vaccum between two
> layers means which inputs to study? Sir ZnO is ibrav=4, and if i will
> put vacuum between supercell will the ibrav=4 not change ???   Is there any
> example/material to study related or any such problem in forum ??
> Thanks ,
> With regards,
> Dev Sharma,
> Univeristy of Delhi
>
>


Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] thin film construction

[dev sharma]

Dear Sir,
 Like i want to make films of ZnO, then should i make a 2*2*2 supercell of
ZnO and put vacuum in between two layers ???  It means we are using two mono
layers seprated by vacuum ??? and Sir, how we will put vaccum between two
layers means which inputs to study? Sir ZnO is ibrav=4, and if i will
put vacuum between supercell will the ibrav=4 not change ???   Is there any
example/material to study related or any such problem in forum ??
Thanks ,
With regards,
Dev Sharma,
Univeristy of Delhi

On Wed, Sep 16, 2009 at 11:22 PM, Stefano Baroni  wrote:

>
> On Sep 16, 2009, at 7:34 PM, dev sharma wrote:
>
> hi 2 all,
>
> I am somewhat confused about construction of a film. like whenever we
> calculate the band gap of a unit cell of any system and 2*2*2 supercell  of
> that system we get the same value whereas when one moves from nano regime to
> larger scale the band gap should decrease. It means that the unit cell is
> treated as crystal.So, if i construct a film , by taking it as 2*2*1
> supercell, it will again consider it as sum of crystals and will yield the
> same results ?  Hope so that my question is clear ..
>
>
> Not to me ...
>
> How to make a structure of  film ???
>
>
> using supercells "intercalated" with vacuum, the same way you would to
> simulate a surface. Only, in this case the thickness of the slab is not an
> artifact of the model, but corresponds to the physical thickness of the film
> (if the film is thin enough to be simulated with a supercell)
>
> SB
>
> Thanks in advance.
> With regards,
> Dev Sharma
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
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>
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[Pw_forum] thin film construction

[dev sharma]

hi 2 all,

I am somewhat confused about construction of a film. like whenever we
calculate the band gap of a unit cell of any system and 2*2*2 supercell  of
that system we get the same value whereas when one moves from nano regime to
larger scale the band gap should decrease. It means that the unit cell is
treated as crystal.So, if i construct a film , by taking it as 2*2*1
supercell, it will again consider it as sum of crystals and will yield the
same results ?  Hope so that my question is clear .. How to make a
structure of  film ??? Thanks in advance.
With regards,
Dev Sharma
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[Pw_forum] thin film construction

[Stefano Baroni]

On Sep 16, 2009, at 7:34 PM, dev sharma wrote:

> hi 2 all,
>
> I am somewhat confused about construction of a film. like whenever  
> we calculate the band gap of a unit cell of any system and 2*2*2  
> supercell  of that system we get the same value whereas when one  
> moves from nano regime to larger scale the band gap should decrease.  
> It means that the unit cell is treated as crystal.So, if i construct  
> a film , by taking it as 2*2*1 supercell, it will again consider it  
> as sum of crystals and will yield the same results ?  Hope so  
> that my question is clear ..

Not to me ...

> How to make a structure of  film ???

using supercells "intercalated" with vacuum, the same way you would to  
simulate a surface. Only, in this case the thickness of the slab is  
not an artifact of the model, but corresponds to the physical  
thickness of the film (if the film is thin enough to be simulated with  
a supercell)

SB

> Thanks in advance.
> With regards,
> Dev Sharma
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







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[Pw_forum] thin film construction

[Duy Le]

maybe you did not include the vacuum and maybe you did calculate from
un-relaxed film.
Best,

On Wed, Sep 16, 2009 at 1:34 PM, dev sharma  wrote:

> hi 2 all,
>
> I am somewhat confused about construction of a film. like whenever we
> calculate the band gap of a unit cell of any system and 2*2*2 supercell  of
> that system we get the same value whereas when one moves from nano regime to
> larger scale the band gap should decrease. It means that the unit cell is
> treated as crystal.So, if i construct a film , by taking it as 2*2*1
> supercell, it will again consider it as sum of crystals and will yield the
> same results ?  Hope so that my question is clear .. How to make a
> structure of  film ??? Thanks in advance.
> With regards,
> Dev Sharma
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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