Messages

1

General Questions and Answers / Re: what's wrong with the displaying of bond by using ATK 2015.0?

« on: December 18, 2016, 03:57 »

 

Very, very happy, as you said, after I turn shaders off  in File>Preferences under Graphics, the bonds come back, thank you very much

2

General Questions and Answers / Re: what's wrong with the displaying of bond by using ATK 2015.0?

« on: December 17, 2016, 11:05 »

  You are very clever, I changed  27 inches display a few days ago, the original graphics driver does not support full screen,  and I upgraded to the latest video card driver, the displaying problem occurs. IF I reduce driver to the very older version, the displaying of ATK2015.0  is normal, but I can't full screen display. And If I upgrade driver to get the full screen , our ATK2015.0 cannot display properly.
The question is that ATK2013.8 both  can display properly under the latest version and the old version of the driver. Could you help me that I  can upgrade to the latest driver to obtain full screen and also let ATK2015.0 shows right?

3

General Questions and Answers / Re: what's wrong with the displaying of bond by using ATK 2015.0?

« on: December 16, 2016, 16:19 »

Thanks your reply，but my focus is that  the stick between atoms have a mistake rather than not displayed.
My question is the stick display abnormal by using ATK 2015.0 but display correct in ATK 2013.8 with the same computer.
How can I solve it?

4

General Questions and Answers / what's wrong with the displaying of bond by using ATK 2015.0?

« on: December 16, 2016, 04:36 »

I get one strange picture  of  all  structures as the append file, the bond display abnormal by using ATK 2015.0, waht's wrong?
However,the bond of all structures display correct by using ATK 2013.8 in the same computer!
How can I solve the problem by using ATK 2015.0?

5

General Questions and Answers / Re: Why I get error optmized structure when I use the ATK optmized method of LBFGS

« on: June 17, 2016, 08:35 »

Thank you for your prompt reply, but my point is, when I optimize a structure of the atom I used to go to other places,  and  change to another structure which are not I need. For example: the structure in appeend file of origin2.gif is  my need ,but no matter how do I change the position of the hydrogen atom, it always run to the carbon atoms on the edge of the opposite, and change to the structure in appeend file of optimized2.gif.

And I met the same thing many times,as the other example as the append files.

6

General Questions and Answers / Re: Why I get error optmized structure when I use the ATK optmized method of LBFGS

« on: June 11, 2016, 05:24 »

Thanks the reply of the two specialist,I mean what you say . My focus is on why the atoms go away even bonding with other atoms or as an independent  atopms after the optimization, and I met this situation many times.

7

General Questions and Answers / Why I get error optmized structure when I use the ATK optmized method of LBFGS

« on: June 9, 2016, 10:53 »

I get error optmized structure  when I use the ATK optmized method of  LBFGS ,maybe also I get the error one when I use the ATK optmized method of  QuasiNewton, which are the hydrogens go away to the error position: or no band with the original of the bonding atoms. I  also have been  meet the phenomenon of atoms  running free，Why？
The structure of the initial and the  0ptimized structur are as the append file.
Thanks a lot.

8

General Questions and Answers / Re: How can I get the beautiful bloch state figure?

« on: May 27, 2014, 08:21 »

I have been try opening it in VNL 12.8 through change the version number "13.8" to 12.8 with Notepad ++ v6.3.3,but I failure to do that,could you help me?

Dear, we feel that the nc file can't read with the different versions of ATK very inconvenient. And could you improve it?

Thanks a lot

9

General Questions and Answers / Re: How can I get the beautiful bloch state figure?

« on: May 26, 2014, 17:39 »

This is a very isolated issue, but if plotting Bloch states is one of your research priorities, then we have to figure out a way to help you, of course. ATK 2014 can open files from 13.8 (but not the other way around). Fixing this issue was rather complicated so we will not be able to do so in 13.8. The error only exists in 13.8 - it should be ok in 12.8 which you can use with your license. VNL 12.8 can't immediately open ATK 13.8 files, but there are ways to work around that.

Thanks a lot

May be the way that we open ATK 13.8 files by VNL 12.8 is the correct method

BTW, do the plot of isosurface for other physical quantities in ATK 13.8.1 is correct?

10

General Questions and Answers / Re: How can I get the beautiful bloch state figure?

« on: May 26, 2014, 16:44 »

The data is correct, but it's not plotted correctly in VNL 13.8. This is listed as a known bug for 13.8.1 here:
http://quantumwise.com/publications/news-archive/246-atk-1381-update

You can obtain a separate license for 2014 for free (just the VNL part) for a limited time period, if you need to. Please contact us separately by email for that.

We cannot update this via a plugin because it's in the core code.

Thanks a lot
But we will do research through the ATK 13.8.1 all the time. Do you have a way under the premise of using ATK 13.8.1  get the right figures which are the  isosurfaces for Bloch states?

Btw, I hope that the high version of ATK best compatible the nc file of the low version.

11

General Questions and Answers / Re: How can I get the beautiful bloch state figure?

« on: May 26, 2014, 14:51 »

Btw, it's possible that you need ATK 2014 to be able to plot it correctly. There will be a preview version of that soon!

I'm glad to see  that a preview version of ATK 2014 will be soon, and I want to know two questions:
 
1, Do the the results of bloch state figure which plot with Viewer in ATK 13.8.1 are correct?

2,If they are wrong, could you  provide a plug-in which will get the correct results in the AddOn Manager, because we only have the license of ATK 13.8.1

12

General Questions and Answers / Re: How can I get the beautiful bloch state figure?

« on: May 25, 2014, 15:09 »

 
Could you help me?
Thanks

13

General Questions and Answers / How can I get the beautiful bloch state figure?

« on: May 22, 2014, 21:24 »

Hi
  I have been repeat the tutorial----Graphene Bloch State Tutorial by ATK 13.8.1:
http://quantumwise.com/documents/tutorials/latest/GrapheneBloch/index.html/chap.blochstates.html#sect1.graphene_bloch.analysis

but I found that my color bar(Phase(radians)) in bloch state figure is from 0 to 2π as append files，how can I change my color bar(Phase(radians)) in bloch state figure as the tutorial  from 0 to 0.16?

14

General Questions and Answers / Re: How can we improve the convergence of ATK 11.8?

« on: December 2, 2013, 16:43 »

Update to 13.8

Thanks your advice,but the money ....

Do you have some other practical advice?

15

General Questions and Answers / How can we improve the convergence of ATK 11.8?

« on: December 2, 2013, 12:00 »

I have been optmized the same geometry with the same parameters, and the ATK 13.8 convergence faster than ATK 11.8,
how can we improve the convergence of ATK 11.8?