346
General Questions and Answers / Re: The mesh-cutoff set in ATK-SE
« on: December 14, 2012, 09:29 »
When I increase the mesh cut-off, I usually get a larger number of bands ( a wider range from -ve to + ve energies) is that okay?
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347
General Questions and Answers / Re: Applying strain in graphene
« on: December 12, 2012, 09:32 »
Ya, now it's working. Many thanks. 
348
General Questions and Answers / Re: Applying strain in graphene
« on: December 12, 2012, 08:35 »
Dear Dr. Blom
The problem is that I am not getting any data points for the band structure. The job manager is showing that the bandstructure is being calculated but though VNL may not be able to display the results in a graph, it should be able to save the bs data for the given path. When I am trying to export the data points from the result viewer I am getting an empty file like in my earlier post:
+------------------------------------------------------------------------------+
| Bandstructure Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -5.701485e+00 |
| Unit = eV |
| ---------------------------------------------------------------------------- |
| Route : |
| |
where to find the data points? kindly help.
The problem is that I am not getting any data points for the band structure. The job manager is showing that the bandstructure is being calculated but though VNL may not be able to display the results in a graph, it should be able to save the bs data for the given path. When I am trying to export the data points from the result viewer I am getting an empty file like in my earlier post:
+------------------------------------------------------------------------------+
| Bandstructure Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -5.701485e+00 |
| Unit = eV |
| ---------------------------------------------------------------------------- |
| Route : |
| |
where to find the data points? kindly help.
349
General Questions and Answers / Re: Applying strain in graphene
« on: December 12, 2012, 08:21 »
I am running the scripts but the same problem persists.
One thing I am not sure about though, if we are applying strain and therefore transforming the cell to other than hexagonal system, then defining the symmetry points to be hexagonal by override isn't really going to help. Would we get any band structures anyway? Because if the hexagonal symmetry directions don't apply then there's not supposed to any dispersion in those directions.
Could a script be developed to map the new symmetry points back into the hexagonal system ?
One thing I am not sure about though, if we are applying strain and therefore transforming the cell to other than hexagonal system, then defining the symmetry points to be hexagonal by override isn't really going to help. Would we get any band structures anyway? Because if the hexagonal symmetry directions don't apply then there's not supposed to any dispersion in those directions.
Could a script be developed to map the new symmetry points back into the hexagonal system ?
350
General Questions and Answers / Re: Applying strain in graphene
« on: December 12, 2012, 06:59 »
Dear Dr. Blom,
I am running the given code at the end of the script, as you already said VNL is unable to show any plots for the bandstructure. What is more troublesome is when I'm exporting the saved data points I am getting only a blank output bandstructure file with only the two lines:
+------------------------------------------------------------------------------+
| Bandstructure Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -5.701485e+00 |
| Unit = eV |
| ---------------------------------------------------------------------------- |
| Route : |
| |
and nothing else.
It seems bandstructure is not being computed at all.
I am running the given code at the end of the script, as you already said VNL is unable to show any plots for the bandstructure. What is more troublesome is when I'm exporting the saved data points I am getting only a blank output bandstructure file with only the two lines:
+------------------------------------------------------------------------------+
| Bandstructure Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -5.701485e+00 |
| Unit = eV |
| ---------------------------------------------------------------------------- |
| Route : |
| |
and nothing else.
It seems bandstructure is not being computed at all.
351
General Questions and Answers / Re: k-points and periodic boundary conditions
« on: December 11, 2012, 13:52 »
Here are the co-ordinates of High-symmetry points in the BZ (in reciprocal lattice vectors)
Gamma = 0 0 0
M = 0 1/2 0
K = 1/3 1/3 0
H= 1/3 1/3 1/2
A= 0 0 1/2
L= 0 1/2 1/2
Gamma = 0 0 0
M = 0 1/2 0
K = 1/3 1/3 0
H= 1/3 1/3 1/2
A= 0 0 1/2
L= 0 1/2 1/2
352
Installation and License Questions / Re: Installing plugins in ATK 12.8
« on: December 11, 2012, 10:37 »
We are using RHEL 64bit version.
I have manualy unzipped the files in the said directory, now everything's working fine and peachy. Thanks
I have manualy unzipped the files in the said directory, now everything's working fine and peachy. Thanks
353
Installation and License Questions / Upgrade ATK
« on: December 11, 2012, 09:41 »
Is there a way to "upgrade" ATK from older versions to newer ones, presently I am making a clean install every-time a new version is released and then once again apply the plugins and so on. It would be nice if the installer could just upgrade the version keeping all the installed plugins and add-ons. .
.
354
General Questions and Answers / Re: Applying strain in graphene
« on: December 11, 2012, 05:17 »
What are the ways of working around method(1), could you kindly elaborate? Method 1 is more important as we don't really want the strain to be isotropic (as in method 2).
355
Installation and License Questions / Re: Installing plugins in ATK 12.8
« on: December 11, 2012, 05:15 »
Ya, I have checked that already, no message appears about success or failure to install, further no new add on appears on the list, even after restarting ATK. 
356
Installation and License Questions / Installing plugins in ATK 12.8
« on: December 10, 2012, 15:27 »
Dear Sir,
I recently installed ATK 12.8 in an RHEL server. I cannot install the buckle, twist etc. plugins as described in the thread http://quantumwise.com/forum/index.php?topic=1791.0#.UMXwRKxgWZQ
when I point to the zip file under Local Install and cotinue nothing happens.
Is the zip file OS/ ATK version dependent? Could u kindly give link for the right zip file for ATK 12.8 on Linux ?
I recently installed ATK 12.8 in an RHEL server. I cannot install the buckle, twist etc. plugins as described in the thread http://quantumwise.com/forum/index.php?topic=1791.0#.UMXwRKxgWZQ
when I point to the zip file under Local Install and cotinue nothing happens.
Is the zip file OS/ ATK version dependent? Could u kindly give link for the right zip file for ATK 12.8 on Linux ?
357
General Questions and Answers / Applying strain in graphene
« on: December 10, 2012, 11:06 »
Dear Sir,
I was looking to apply strain to a graphene sheet. For this purpose I tried two methods:
1. Using the stretch cell utility in the builder, I applied strain to the graphene unit cell. However when I look to get the band diagram, the symmetry path G-M-K-G is no longer available, only G,Z are available. Thus it becomes difficult to understand the changes in band structure due to strain.
2. If I manipulate the Lattice parameters by small amount (say 10%) in the Bulk Tools to apply strain (keeping the Fractional co ordinates fixed of course), then it seems only the unit cell dimension increases and not the positions of the atoms within the cell. Also the band structures obtained do not seem to differ from the unstrained graphene.
Kindly suggest some solutions.
I was looking to apply strain to a graphene sheet. For this purpose I tried two methods:
1. Using the stretch cell utility in the builder, I applied strain to the graphene unit cell. However when I look to get the band diagram, the symmetry path G-M-K-G is no longer available, only G,Z are available. Thus it becomes difficult to understand the changes in band structure due to strain.
2. If I manipulate the Lattice parameters by small amount (say 10%) in the Bulk Tools to apply strain (keeping the Fractional co ordinates fixed of course), then it seems only the unit cell dimension increases and not the positions of the atoms within the cell. Also the band structures obtained do not seem to differ from the unstrained graphene.
Kindly suggest some solutions.
358
Installation and License Questions / Re: Error
« on: December 6, 2012, 13:31 »
Does this mean I have to update the LM-X in the server that stores the license files and not on the system that's running ATK?
359
Installation and License Questions / Error
« on: December 5, 2012, 14:54 »
I recently installed ATK 12.8 on RHEL server.
I am getting the following error (screenshot attached)......
what is wrong?
I am getting the following error (screenshot attached)......
what is wrong?
360
General Questions and Answers / 12.8 release date?
« on: November 16, 2012, 08:51 »
Dear Sir,
When is the 12.8 release going to be available for download, and how to upgrade from the beta2 version to the official release?
When is the 12.8 release going to be available for download, and how to upgrade from the beta2 version to the official release?