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Messages - David1986

Pages: [1]
1
General Questions and Answers / Re: picture of the charge transfer
« on: February 2, 2018, 12:34 »
Sir, I think I am looking for picture of charge density difference, like attached photos, in ATK we have electron difference density, are them same? how can get these pictures in ATK?

2
General Questions and Answers / picture of the charge transfer
« on: February 1, 2018, 18:48 »
Hi
I want to see picture of the charge transfer,  ??? I calculate Mulliken populations, but I can't see picture of the charge transfer :-[ :-[ :-[

3
General Questions and Answers / graphene bandstructure
« on: January 23, 2018, 19:31 »
hi
I flow this topic:
http://quantumwise.com/documents/tutorials/latest/BasicGrapheneTutorial/index.html/chap.graphene_bandstructure.html
and calculate the band structure, but when I repeat the structure in a and b direction unfortunately the results are wrong. 

4
General Questions and Answers / Re: Youngs modulus for buckyball
« on: January 2, 2017, 14:03 »
I convert  the bucky ball to a bulk configuration. I consider the bucky ball as a pressurized capsule. But i want to know that what changes should I do in script?
Thanks 

5
General Questions and Answers / Youngs modulus for buckyball
« on: December 26, 2016, 21:30 »
Can I calculate the Youngs modulus for a bucky ball? If yes, what changes should I do?

Thanks

6
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: December 19, 2016, 07:29 »
In the above code that gives the graph of stress versus strain. I want to get the graph of pressure versus strain. as you know the relationship between pressure and stress is :
P = 1 / 3 Tr [stress]
How do I enter this formula to in the code and plot the graph of pressure versus strain?

7
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: December 5, 2016, 09:06 »
I want to plot "strain" in Orgin,  I need to extract and transfer data from ATK to Orgin,how can I do this?

8
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: November 30, 2016, 09:15 »
unfortunately, I can not open them, can I define my log file to save data? I need to extract data to file with .doc format

9
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: November 29, 2016, 10:32 »
at first many thanks for your quid
in continue I want to extract data from  software but as you can see:

import pylab
pylab.figure()
pylab.plot(strain * 100, stresses_factored.inUnitsOf(GPa))
pylab.title('CNT with Stone-Wales defect')
pylab.xlabel('Strain (%)')
pylab.ylabel('Stress (GPa)')
pylab.grid(True)
pylab.savefig("mdtrajectory_cnt_fig.png")

data plot as png format, How can extract data from this figure?

10
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: November 5, 2016, 16:30 »
I want to employ strain to two sides (left,right) in the same time like fig6 in this article:

Pei, Q. X., Y. W. Zhang, and V. B. Shenoy. "A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene." Carbon 48.3 (2010): 898-904.

How can do this?

11
General Questions and Answers / Re: define constraints for Left direction in graphene sheet
« on: October 30, 2016, 11:19 »
thank you for your comment
I want to employ strain to two sides (left,right) in the same time.

12
General Questions and Answers / define constraints for Left direction in graphene sheet
« on: October 29, 2016, 22:29 »
Hi
I want to calculate strain in graphen sheet and I have been done that with use of this tutorial:
http://docs.quantumwise.com/tutorials/youngs_modulus/youngs_modulus.html
As you can see in this tutorial we  use of  flow comments for  calculate strain in Right direction:

constraints = configuration.indicesFromTags("Right")
        for c in constraints:
            xyz = numpy.array(configuration.cartesianCoordinates()[c]) + numpy.array(self.__delta)
            configuration._changeAtoms(indices=[c], positions=[xyz]*Angstrom)

how can define this comment for Left direction?

13
General Questions and Answers / Id vs Vg curve
« on: September 5, 2016, 08:10 »
Hi,
I want to plot Id-Vg curve for my transistors but I do not know  how to write python code for drain current vs gate voltage, please give me sample code to learn that, I really need that soon, I sent to you  my code for Id-Vd in attachment file
thank you

14
General Questions and Answers / Opening a band gap in silicene in C direction
« on: September 3, 2016, 22:17 »
Hi
I have follow the tutorial given below:
http://quantumwise.com/publications/tutorials/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field
 
In this tutorial, Silicen is not in C direction  and I cant use that in transistor structure, How to open a band gap in silicene with an electric field in C direction?
thanks

15
General Questions and Answers / Opening a band gap in silicene sheet with an electric field
« on: August 28, 2016, 18:08 »
Hi
I have follow the tutorial given below:
http://quantumwise.com/publications/tutorials/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field

but this is for a very thin film of silicene, I want to opening a band gap in silicene sheet but when I change structure with repeat in A=2 or B=2 on ,I dont realize opening a band gap  with an electric field,How to open a band gap in silicene sheet with an electric field?
thanks

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