Messages

1

General Questions and Answers / The construction of a two-dimensional material

« on: August 9, 2019, 05:56 »

Dear experts,
      I am using the 2016.04 version of ATK to build a two-dimensional material that is not in the material library.
Now I have some problems and need your help.
I consulted the literature and constructed this two-dimensional material according to the method in the case guide
(https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html).
After the structure optimization, I get lattice constants similar to those in the references, but there is no bond between atoms.
After trying, I found that when I changed Graphics-property-Fuzz factor in the Builder, keys would appear between the atoms
when the default parameter 1.10 in the Fuzz factor was changed to 1.15.
There's another case, when I change the value of KA in the K sample in New Calculator, when the value of KA is fixed to a value, the atoms will bond;
When you change KA to something else, there are no bonds between the atoms and the lattice constant changes；
The lattice constant will be fixed to other values, but this value will be quite different from the value in the literature.
I wonder why? How do I deal with this situation?
Is it reliable to change the keys of Fuzz factor?Can I use this model for that?

 Thanks

2

General Questions and Answers / Re: Problem with documentation for calculating IV curves

« on: July 10, 2019, 16:59 »

It is hard to say anything without seeing your scripts and logs, and knowing what exactly you have done to get those IV objects. What version of QuantumATK are you using?

Thank you for your reply.I using the 2016.04 version of ATK.Now I will upload the calculated '.py'  file and hope to get your help.

3

General Questions and Answers / Problem with documentation for calculating IV curves

« on: July 10, 2019, 10:58 »

Dear friends,
         After calculation, I got the IV curve of the". nc" file with the following problems:
       1.When I added the analysis module, I only added one IVcurve, but I got two ".nc "files in the LabFloor, and the bias point in the first ".nc"file was not set by me.
        2.The two ".nc "files can be opened with Transmission Analyzer, and none of them can calculate the eigenstates. I will attach the screenshot.
 
  Thanks

4

General Questions and Answers / Re: How to check the bond angle of the crystal

« on: June 28, 2019, 03:43 »

In more recent versions of QuantumATK, there exist Measure Tools in the Builder/Viewer to measure bond distance, angles between bonds and so on. In older versions, one may compute angles in a script, using atomic Cartesian coordinates, for example.

Thank you for your reply.I want to know how the old version should be computed using scripts. Can you give me an example?

5

General Questions and Answers / How to check the bond angle of the crystal

« on: June 27, 2019, 09:20 »

Dear experts,
          I am using ATK 2016.04，I want to know how to check the bond angle of the crystal in the software.I am looking forward to your answer.Thank you.

Sincerely，
Bertha

6

General Questions and Answers / Modeling of corrugated borophene

« on: June 21, 2019, 03:51 »

Dear experts,
           I'm learning to build a corrugated borophene structure with the 2016.04 ATK.First,I find the  lattice constant about corrugated borophene.Secondly, I chose the graphene structure from database and replaced the carbon with boron.Then,I input the Lattice constant of borophene into the Bulk Tools-Lattice Paramters.Finally, I optimized the structure, but the structure is flat, there are no corrugation.
           I want to know how to construct the corrugated borones correctly. I need your help.

Thank you,
Bertha

7

General Questions and Answers / The problem with broken links to tutorials

« on: May 30, 2019, 04:02 »

Dear all,
     I am learning about the setting of magnetic moment, magnetism, etc.I turned through the relevant posts in the forum, but some of the tutorial links that were previously replied failed .How can I open these invalid links, or if I can tell me new links related to these problems? I'll have these links I've found out of here.
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html
http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium

    I hope you can help me.Thank you.

Bertha

8

General Questions and Answers / Re: The problem of setting of ferromagnetic and antiferromagnetic states

« on: May 20, 2019, 10:33 »

Dear Daniele，
          Thank you so much for your reply.I want to know,If I want to set the nanoribbon to FM state,should Iset all the sulfur and molybdenum atoms to 1, or should I  just set them to the two zigzag edges?Similarly, the anti-ferromagnetic value should be set for the zigzag edges or for all atoms?
          Once again, I really appreciate your help.

Bertha

9

General Questions and Answers / The problem of setting of ferromagnetic and antiferromagnetic states

« on: May 20, 2019, 05:11 »

Dear QuantumwiseStaffs:
        My  ATK version is 2016.04.Recently,I began to learn how to use ATK.Now,I am calculating zigzag MoS₂  nanoribbon.I want to know if I need to calculate the zigzag MoS2  nanoribbon about the total energy of a ferromagnetic or antiferromagnetic state,How do I set the nanoribbion to anti-ferromagnetic and ferromagnetic in the Script Generator?   I am looking forward to your reply.Thank you.