Messages

1

General Questions and Answers / Re: about the MD analyzer---voidsize distribution

« on: May 5, 2017, 07:35 »

Thank you very much for your kind help!

best wishes

2

General Questions and Answers / Re: about the MD analyzer---voidsize distribution

« on: May 4, 2017, 03:56 »

Thank you very much for your reply.

As have been mentioned in your comments, if i calculate the voidsize distribution of amorphous MOx, and the element M is chosen.
does that mean the voidsize between M and M atoms will be calculated?

Actually, I want to know the change in the voidsize distribution around M atoms in amorphous MOx depending on the x value.

Thanks in advance!

3

General Questions and Answers / about the MD analyzer---voidsize distribution

« on: May 3, 2017, 03:55 »

Dear there,

Could anyone explain the meaning of the parameters (resolution and element) and the plots in the MD analyzer/voidsize distribution.

Thanks very much

4

General Questions and Answers / Re: the NEB method under bias voltage

« on: May 19, 2013, 07:13 »

thanks for your reply.
but, i could not get your meaning totally.
could you please talk about it in detail, from work to total energy difference? is this energy difference reliable?
thank you very much

5

General Questions and Answers / Re: the NEB method under bias voltage

« on: May 17, 2013, 12:18 »

So could i obtain the total energy by using Force?

6

General Questions and Answers / the NEB method under bias voltage

« on: May 17, 2013, 05:08 »

Hi, i am wondering whether i could run a NEB simulation under certain bias voltage by using ATK?
If it works, are there some published papers on this point?
Thanks a lot!

7

General Questions and Answers / Re: the partial charge density corresponding to the band structure

« on: November 21, 2011, 11:57 »

and what is the different between the isosurface of certain eigenstate and the partial charge density corresponding to certain band in band structure

8

General Questions and Answers / Re: the partial charge density corresponding to the band structure

« on: November 21, 2011, 10:56 »

thanks for your kind reply, could i make the input file by using VNL?
if i want to calculate the partial charge density corresponding to the defect state in band structure,
how can i know the  Eigenstate of this defect state?

9

General Questions and Answers / the partial charge density corresponding to the band structure

« on: November 21, 2011, 07:12 »

Dear users
how could i calculate the partial charge density corresponding to the certain band in band structure.

10

General Questions and Answers / Re: planar/microscrope charge density/potential

« on: October 16, 2011, 04:50 »

just like this

11

General Questions and Answers / Re: planar/microscrope charge density/potential

« on: October 15, 2011, 15:12 »

Actually, i want to plot these curves, and then calculate the schottky barriers.

12

General Questions and Answers / planar/microscrope charge density/potential

« on: October 15, 2011, 05:34 »

Dear all,
How can l plot the planar/microscrope  charge density/potential curve by using ATK?

13

General Questions and Answers / Re: can i use vnl to build a probe like this: Cu(111)/Ta2O5(001)/Cu(111)

« on: October 12, 2011, 03:55 »

ok
but how can i cleave the ta2o5 with two (001) surface?

14

General Questions and Answers / can i use vnl to build a probe like this: Cu(111)/Ta2O5(001)/Cu(111)

« on: October 11, 2011, 04:26 »

help! thanks