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General Questions and Answers / Re: export electron difference density data and data processing
« on: July 14, 2012, 08:49 »
thanks~
That is really helpful.
That is really helpful.
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General Questions and Answers / Re: export electron difference density data and data processing
« on: July 14, 2012, 08:24 »
Thank you.
I tried, and it works. this simple code can be used for subtraction.
VNL can plot the data directly. However, I can't do the data processing to this plot, especially the numerical analysis (like this figure at attachment). So I think export this data might be a good way. However, the export file (I save as txt format) is just a file containing a lot of matrix. And now I don't know how to do this.
I tried, and it works. this simple code can be used for subtraction.
VNL can plot the data directly. However, I can't do the data processing to this plot, especially the numerical analysis (like this figure at attachment). So I think export this data might be a good way. However, the export file (I save as txt format) is just a file containing a lot of matrix. And now I don't know how to do this.
3
General Questions and Answers / Re: Maximum number of atoms
« on: July 13, 2012, 11:25 »
In my group, we usually use the model containing under 400 atoms. However, we only have several servers.
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General Questions and Answers / export electron difference density data and data processing
« on: July 13, 2012, 11:20 »
hi, everyone.
I calculate electron difference density of two supercells(A and B) through VNL. And I want to do some data processing. For example, the electron difference density of A minus the electron difference density of B. I know in VNL there is a export choice about electron difference density . However, do I save the export file as txt format? And I don't understand the export file and don't know how to do the data processing. Do I need to write some codes for data processing. If I have to write codes, can you share the standard format of codes?
Thanks~~
I calculate electron difference density of two supercells(A and B) through VNL. And I want to do some data processing. For example, the electron difference density of A minus the electron difference density of B. I know in VNL there is a export choice about electron difference density . However, do I save the export file as txt format? And I don't understand the export file and don't know how to do the data processing. Do I need to write some codes for data processing. If I have to write codes, can you share the standard format of codes?
Thanks~~
5
General Questions and Answers / Re: How to adding electric field in nanoribbons
« on: April 17, 2012, 05:25 »It is possible to get the exact same effect as external electric field. You just have to setup it using metallic regions.
Here I have attached a system of graphene ribbon with a two metallic regions which will give an electric field strength of 0.1 V/Å.
I tried your advice and it works! thx~
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General Questions and Answers / Re: How to adding electric field in nanoribbons
« on: April 9, 2012, 04:53 »The "Boxregion" mentioned by you is available for the gate bias voltage, not for an external electric field.
Is there a method to adding external electric field?
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General Questions and Answers / How to adding electric field in nanoribbons
« on: April 6, 2012, 09:59 »
Hi
First, in ATK, There is a Boxregion object which can creat electric field in the nanospace. If I want to add an electric field on the nanoribbon model, I just need to write those language? And where are those words placed in the whole text?
'metallic_region1 = BoxRegion(
1*Volt,
xmin = 0*Angstrom, xmax = 41.439*Angstrom,
ymin = 0*Angstrom, ymax = 0.5*Angstrom,
zmin = 5*Angstrom, zmax = 15.*Angstrom
)
metallic_region2 = metallic_region1(
value = -1*Volt,
ymin = 10*Angstrom, ymax = 12*Angstrom
)
'
Second, is there a method to add electric field whose direction is equal to the axis of nanoribbons? Axis of nanoribbons is usually the Z-axis in the model.
I hope you can give me some helps~~~
First, in ATK, There is a Boxregion object which can creat electric field in the nanospace. If I want to add an electric field on the nanoribbon model, I just need to write those language? And where are those words placed in the whole text?
'metallic_region1 = BoxRegion(
1*Volt,
xmin = 0*Angstrom, xmax = 41.439*Angstrom,
ymin = 0*Angstrom, ymax = 0.5*Angstrom,
zmin = 5*Angstrom, zmax = 15.*Angstrom
)
metallic_region2 = metallic_region1(
value = -1*Volt,
ymin = 10*Angstrom, ymax = 12*Angstrom
)
'
Second, is there a method to add electric field whose direction is equal to the axis of nanoribbons? Axis of nanoribbons is usually the Z-axis in the model.
I hope you can give me some helps~~~
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