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Topics - jerry

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1
General Questions and Answers / change the size of the scale digit
« on: May 31, 2013, 12:44 »
Dear，

The "fontsize=12" can used to change the size of "'Energy (eV)" in the picture plotted by ATK. For instance, pylab.ylabel('Energy (eV)',fontsize=12,family='sans-serif').

How can I change the size of the scale digit (0,50,-1.5, 1.5]) in picture using the following code ? pylab.axis([0,50,-1.5, 1.5])
where (0,50) is for the Y axis and (-1.5, 1.5) is for the X axis.

Best regards

2
General Questions and Answers / How to calculate the electron density for a specific band
« on: March 2, 2013, 10:35 »
Dear,

How to calculate the electron density of the HOMO and LUMO band and a certain spin direction? i.e. the spin up electron density of the HOMO band of a graphene nanoribbon.

Thanks a lot!

3
General Questions and Answers / 12.8 install license error
« on: January 21, 2013, 09:52 »
Dear

When I installed the 12.8 version and wanted to use it without a license, it can not be started. With the message of license error. Is this used for 14 days without a license?

4
General Questions and Answers / How to calculate the electron density for a specific energy range
« on: October 14, 2012, 03:25 »
Dear,

I want to calculate the electron density for a specific energy range and spin orientation. But ATK only provides the choice for the latter one. How can I specify the energy range using python code?

Thank you very much!

5
General Questions and Answers / calculate the absolute value of spin polarized density
« on: October 10, 2012, 13:17 »
Dear,

I want to calculate the absolute value of spin polarized density, which is the absolute value of (Pup-Pdown)/(Pup+Pdown). How to use python script to code this?

Thank you very much!

6
General Questions and Answers / Ghost atom
« on: October 9, 2012, 03:07 »
Dear,

When calculating the band structure of boron nitride nanoribbons, is it necessary to use ghost atoms if the double-zeta-polarized basis set is chosen?

Thank you very much!

7
General Questions and Answers / calculate the dipole moment
« on: October 4, 2012, 04:21 »
Dear, recently, i have read an article which concentrates on the electronic structure of BN nanoribbons (built by substituting the carbon atoms of GNRs with boron and nitrogen atoms). In that paper they have calculated the transverse dipole moment of BNNR per unite cell, can you give me a script to do this using ATK?

Thanks a lot!

8
General Questions and Answers / K point setting in band structure calculation
« on: September 16, 2012, 13:50 »
Dear,

 I want to know how to set the Brillouin zone route in calculating the band structure of graphene.

Thanks

9
General Questions and Answers / Choice of exchange correlation
« on: September 7, 2012, 14:39 »
Daer,

When i tried to find out the ground state of a plannar boron nitride crystal (ribbon) with defects, i found that there were several states which are very close to each other in energy (the difference is about 0.00003 eV) but different in the spin polarization. The parameters i chose are as follows:
1 exchange correlation: SGGA(PBE)
2 LCAO basis set: double zeta polarized
3 K point sampling: 1*1*71
Others are remained as the default values. The atk version i use is 12.2

Can someone help me with this?

Thanks!

10
General Questions and Answers / DOS calculation
« on: August 31, 2012, 05:19 »
Dear,

When i tried to calculate the DOS of a zigzag graphene nanoribbon, i found that if i choose the bands_above_fermi_level to be all in the VNL, the parameter of this in script is none. Why does this happen? Is this a bug?

11
General Questions and Answers / calculate the spin electron density difference
« on: August 23, 2012, 09:09 »
Dear,

I want to calculate the spin electron density difference of zigzag graphene nanoribbons. Can you give me the script to do this? I want to show it in the 3D viewer.

Thanks a lot!

12
General Questions and Answers / error in custom build
« on: May 18, 2012, 08:23 »
Dear，

When i use ATK 12.2 to build a nanoribbon through custom build, an error concerning dangling bond length comes out. Can some one help me with this? Thanks!

Jerry

13
General Questions and Answers / How to distinguish device configuration from pure crystals
« on: April 7, 2012, 03:39 »
Dear,
    I have a problem in distinguishing device configurations from pure crystals (periodic strcures), because both of these two structures are periodic. How should i depict the differences between them? I mean how to use academic words to depict the difference between them. Waiting for your reply!
Thanks a lot!

14
General Questions and Answers / install question
« on: March 16, 2012, 05:12 »
Dear,
    I now have a work station available. So i want to install ATK in it. This work station has two individual processors in the same motherboard (each processor have 6 cores). If i want these 12 cores to work together, should i have to use the parallel installation method?
    Thanks a lot!
Jerry

15
General Questions and Answers / spin polarization calculation on GNR
« on: December 26, 2011, 12:40 »
Dear,
    Recently, i followed the manual to do some calculation on GNR. zGNRs have different electronic structures which are dependent on the consideration of electron polarization. But, when i use different different user spin values, the bandstructure are also different. Why does this happen? Given the fact that the spin value of each atom will change to the optimal value during calculation.
   
    Thanks a lot!
                                             Jerry

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