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Messages - Rajib

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1
General Questions and Answers / Re: Grain boundary
« on: March 28, 2012, 17:39 »
Dear Dr Anders,

Many thanks for this information. However, reading through the paper I do not find any description on GB modelling of FCC metals.

Regards,

Rajib

2
General Questions and Answers / Grain boundary
« on: March 28, 2012, 12:56 »
Dear ATK experts,

Can we model grain boundary with ATK framework?

Regards

Rajib

3
Future Releases / Mac OS version
« on: February 1, 2012, 00:41 »
Dear developer,

May be one can imagine about Mac OSx version of ATK. It would be appreciated much.

Regards,

Rajib

4
Scripts, Tutorials and Applications / Re: Reg. Graphyne and related structure
« on: January 31, 2012, 19:52 »
Dr. Anders - Many thanks for your help

5
Scripts, Tutorials and Applications / Reg. Graphyne and related structure
« on: January 31, 2012, 14:01 »
Dear ATK experts,

Would anyone please let me know to make model of Graphyne and related structures within the framework of ATK11.8.2. Please have a look the following links:

http://dx.doi.org/10.1063/1.3583507
http://dx.doi.org/10.1021/jp206751m
http://prb.aps.org/abstract/PRB/v62/i16/p11146_1

Please can someone provide me some scripts about these structures.

Many thanks

Rajib

6
General Questions and Answers / Re: Reg. Conductance in Tutorial
« on: May 5, 2011, 18:30 »
Dear Dr. Anders Blom,

Many thanks.

I would very greatful, if you would please let me know about possible physical explanation of the decrease in conductance with increase in twist.

Rajib

7
General Questions and Answers / Reg. Conductance in Tutorial
« on: May 4, 2011, 20:02 »
Dear ATK wizards,

A quick question regarding custom analyzer graph in the tutorial:

http://www.quantumwise.com/documents/tutorials/latest/GrapheneExplorer/index.html/chap.twister.html#sect1.twister.conductance

Does the graph shows the Conductance (G) or the conductance quantum G_0.

Please have look.

Rajib
---
See attachment

8
General Questions and Answers / Modelling GraphAne
« on: January 12, 2011, 01:31 »
Dear All,

I would like to know about the possibility of modelling of graphAne (fully or partly passivated hydrogen) using custom builder in ATK 2010.8.
 
Advance thanks in any feedback.

Rajib

9
General Questions and Answers / Single Electron Transistor - Conductance/ Drain I-V
« on: September 17, 2010, 16:18 »
Dear ATK experts,

I was trying to do some analysis of Single electron transistor. I followed the procedure step-by-step addressed in the tutorial (Benzene single electron transistor). I was reading the following papers:

http://www.ruf.rice.edu/~rau/phys600/APL00034.pdf
http://mit.edu/physics/papers/kastner_885.pdf

My question is: Is it possible to do similar calculation like the variation of drain voltage vs.  drain current or some sense of variation of conductance with voltage.

Please would anyone give me some hints (if possible some scripts!).

Sincere regards,

Rajib

10
General Questions and Answers / Re: Single electron transistor - No module named readTotalEnergy
« on: September 1, 2010, 21:45 »
Dear Dr. Anders,

Many thanks for getting solved this issue. However, in the original script (readTotalEnergy.py) one line seems to be added: from NanoLanguage import* .

Rajib

11
General Questions and Answers / Single electron transistor - No module named readTotalEnergy
« on: September 1, 2010, 15:59 »
Dear ATK experts,

I was trying to some analysis as Single electron transistor. I followed the procedure step-by-step addressed in the tutorial (Benzene single electron transistor).

I am facing some problem in step: Total Energy as function of the gate potential. I am using the python scripts: readTotalEnergy.py and total_energy.py attached in the tutorial.

When I am running the total_energy.py, following errors are appeared:

+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 10.8.0                                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "c:\users\rajib\appdata\local\temp\6386975997080308.py", line 3, in <module>
    from readTotalEnergy import readTotalEnergy
ImportError: No module named readTotalEnergy
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+

Please anyone help me how to solve this issue.

Sincere regards,

Rajib

12
General Questions and Answers / Job failed in 2010.08
« on: July 22, 2010, 19:55 »
Dear Experts,

I have modelled ZnO nanoribbon in ATK 2008 and have set-up it as two-probe configuration. I wanted to run it on 2010 version. Evertime it says, 'This application has requested the Runtime to terminate it in an unusual way. Please contact the application's support team for more information. NanoLanguageScript execution failure'.

I do not understand what's wrong with the modelling and setting-up the system.

Even for ZnO nanowire (for bandstructure and DOS), I observed the same notice.

Would anybody please help me in this regards.

Sincerely,

Rajib

PS: I am running on Windows. I have couple of models, which I prepared in ATK 2008.10 and simulated on 2008.10 version. I just wanted to check these results with 2010 version before going to do some serious work.

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