Messages

16

General Questions and Answers / Re: calculate the dipole moment

« on: October 9, 2012, 03:05 »

Thank you very much for your kind reply!

17

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!

18

General Questions and Answers / Re: K point setting in band structure calculation

« on: September 28, 2012, 10:06 »

Thank you veru much. Recently, i have read an article which concentrates on the electronic structure of BN nanoribbons (built by substitute 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!

19

General Questions and Answers / Re: K point setting in band structure calculation

« on: September 27, 2012, 02:12 »

Thank you very much! What if i repeat this model along the A and B axes for 2 or three time? Then How should i set the band structure route? 

20

General Questions and Answers / Re: K point setting in band structure calculation

« on: September 26, 2012, 12:38 »

Thank you very much for your help. I want to calculate the bloch state for the BN sheet, which is built through substituting the two carbon atoms of graphene sheet from the database and then optimizing the geometry. I have calculated the band structure with the route (G, K, M, G). Now i want to calculate the bloch state at the K point and M point with certain quantum numbers. How i can choose the K point and the M point using the blochstate calculator within VNL?

Thank you very much

21

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

22

General Questions and Answers / Re: Choice of exchange correlation

« on: September 7, 2012, 16:06 »

I have sent you a email with my script. Thank you very much for your valuable help!

23

General Questions and Answers / Re: Choice of exchange correlation

« on: September 7, 2012, 15:40 »

Do the obtained results  differentiate or idntify the ground state? Given the fact that these states are so close to each other in energy

24

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!

25

General Questions and Answers / Re: DOS calculation

« on: September 1, 2012, 07:00 »

Thank you very much!

26

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?

27

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!

28

General Questions and Answers / Re: error in custom build

« on: May 18, 2012, 10:27 »

Thanks！ Actually，i have been used to the VNL of 11.8. I am assessing 12.2 with a temporary license. One more question. If i want to evaluate this version one month later, can i get a trial license to use it? Given that one month of experience is perhaps not enough to convince me to update my current version.

29

General Questions and Answers / Re: error in custom build

« on: May 18, 2012, 09:35 »

The error is as follow:

File ''.\zipdir\NL\GUI\core\Runner.py'', line 230, in run
File''.
\zipdir\NL\GUI\Tools\CustomBuilder\Builders\GrapheneRibbonBuilder.py'',
line 31. in configuration
Type error: _init_() got an unexpected keyword
argument
'dangling_bond_length'

This error happens when i use custom builder to build GNRs.

30

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