Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - Roc2019

Pages: [1] 2 3 4
1
General Questions and Answers / Re: antiferromagnetic mulliken
« on: September 6, 2024, 12:54 »
Ok.   Please see the updated information.  Thanks.  It looks like a bug for the latest version in the AFM calculation? 


Quote from: Anders Blom on September  6, 2024, 09:17
OK, a bit clearer. Can you share the full Mulliken population output, not just the spin moment part?
Maybe for some reason when using such a large initial moment on the oxygen atoms, it spontaneously converges to the FM configuration, this is at least theoretically possible, so I would rerun with zero initial spin on the O atoms.

2
General Questions and Answers / Re: antiferromagnetic mulliken
« on: September 6, 2024, 04:05 »
Thank you Dr. Blom.  I have updated the question and added some information.


Quote from: Anders Blom on September  5, 2024, 21:42
To match the tutorial more closely, set zero initial spin for oxygen. The results may change a bit though as the tutorial was written for a very old code version.

I didn't quite get the question, when you say "same" moment etc, "same" as what, the ferromagnetic case? Or same with +U and without?

It is helpful to provide the script when asking a question here, but showing the more detailed output results that you are wondering about is also necessary, else people answering will have to guess a lot which is not efficient.

3
General Questions and Answers / antiferromagnetic mulliken
« on: August 31, 2024, 04:16 »
Dear Developers,

Recently, we did a test about the linear magnetic properties by the latest version ATK2023.12.sp1.  We just use the examples of NiO, such as https://docs.quantumatk.com/tutorials/nio_ldau/nio_ldau.html. 

For the anti-ferromagnetic (AFM) spin arrangement calculation, the results give the same Spin Magnetic Moment and magnetization direction based the mulliken population result. The initial reverse spin direction of Ni become the same.  Why?   

Please see the input file (0.py) and outputs  as following ,

+------------------------------------------------------------------------------+
|                                                                              |
| Spin Magnetic Moment                                                         |
|                                                                              |
+------------------------------------------------------------------------------+
|                                                                              |
| Element   Spin Magnetic Moment (Bohr magneton)                               |
|                                                                              |
|   0  Ni           1.819                                                      |
|   1   O           0.183                                                      |
|   2  Ni           1.819                                                      |
|   3   O           0.183                                                      |
|                                                                              |
|     Sum           4.005                                                      |
+------------------------------------------------------------------------------+
|                                                                              |
| Mulliken Population Report                                                   |
|                                                                              |
+------------------------------------------------------------------------------+
|                        |                                                     |
| Element   Total  Shell | Orbitals                                            |
|                        |                                                     |
|                        |      s                                              |
|   0  Ni   9.452  0.996 |  0.996                                              |
|           7.635  0.995 |  0.995                                              |
|                        |      y      z      x                                |
|                  2.987 |  0.996  0.996  0.996                                |
|                  2.993 |  0.998  0.998  0.998                                |
|                        |      s                                              |
|                  0.188 |  0.188                                              |
|                  0.166 |  0.166                                              |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                  5.077 |  1.005  1.005  1.031  1.005  1.031                  |
|                  3.286 |  1.003  1.003  0.139  1.003  0.139                  |
|                        |      y      z      x                                |
|                  0.169 |  0.056  0.056  0.056                                |
|                  0.165 |  0.055  0.055  0.055                                |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                  0.036 |  0.005  0.005  0.011  0.005  0.011                  |
|                  0.032 |  0.005  0.005  0.009  0.005  0.009                  |
|                        |      y      z      x                                |
|                 -0.002 | -0.001 -0.001 -0.001                                |
|                 -0.003 | -0.001 -0.001 -0.001                                |
|                        | --------------------------------------------------- |
|                        |      s                                              |
|   1   O   3.548  0.925 |  0.925                                              |
|           3.365  0.898 |  0.898                                              |
|                        |      y      z      x                                |
|                  1.137 |  0.379  0.379  0.379                                |
|                  0.967 |  0.322  0.322  0.322                                |
|                        |      y      z      x                                |
|                  1.523 |  0.508  0.507  0.507                                |
|                  1.503 |  0.501  0.501  0.501                                |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                 -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007                  |
|                  0.002 | -0.000 -0.000  0.001 -0.000  0.001                  |
|                        |      s                                              |
|                  0.004 |  0.004                                              |
|                  0.004 |  0.004                                              |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                 -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006                  |
|                 -0.009 | -0.004 -0.004  0.002 -0.004  0.002                  |
|                        | --------------------------------------------------- |
|                        |      s                                              |
|   2  Ni   9.452  0.996 |  0.996                                              |
|           7.635  0.995 |  0.995                                              |
|                        |      y      z      x                                |
|                  2.987 |  0.996  0.996  0.996                                |
|                  2.993 |  0.998  0.998  0.998                                |
|                        |      s                                              |
|                  0.188 |  0.188                                              |
|                  0.166 |  0.166                                              |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                  5.077 |  1.005  1.005  1.031  1.005  1.031                  |
|                  3.286 |  1.003  1.003  0.139  1.003  0.139                  |
|                        |      y      z      x                                |
|                  0.169 |  0.056  0.056  0.056                                |
|                  0.165 |  0.055  0.055  0.055                                |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                  0.036 |  0.005  0.005  0.011  0.005  0.011                  |
|                  0.032 |  0.005  0.005  0.009  0.005  0.009                  |
|                        |      y      z      x                                |
|                 -0.002 | -0.001 -0.001 -0.001                                |
|                 -0.003 | -0.001 -0.001 -0.001                                |
|                        | --------------------------------------------------- |
|                        |      s                                              |
|   3   O   3.548  0.925 |  0.925                                              |
|           3.365  0.898 |  0.898                                              |
|                        |      y      z      x                                |
|                  1.137 |  0.379  0.379  0.379                                |
|                  0.967 |  0.322  0.322  0.322                                |
|                        |      y      z      x                                |
|                  1.522 |  0.507  0.508  0.507                                |
|                  1.503 |  0.501  0.501  0.501                                |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                 -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007                  |
|                  0.002 | -0.000 -0.000  0.001 -0.000  0.001                  |
|                        |      s                                              |
|                  0.004 |  0.004                                              |
|                  0.004 |  0.004                                              |
|                        |     xy     zy  zz-rr     zx  xx-yy                  |
|                 -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006                  |
|                 -0.009 | -0.004 -0.004  0.002 -0.004  0.002                  |
+------------------------------------------------------------------------------+




Thank you so much.

Roc

4
Plugin Development / ATK to calculate superconducting Tc and device
« on: March 13, 2024, 02:37 »
Dear Developers,

Does ATK have a plan to add some function to calculate the superconducting Tc and devices (e.g., superconducting diode or Josephson junction) in the future?


Thanks.

Roc

5
General Questions and Answers / Re: Effective band structure calculation
« on: October 11, 2023, 03:40 »
Quote from: Anders Blom on October  9, 2023, 21:59
No, but what problems did you encounter in the old one, so we can guide you around them?

Dear Dr Blom,

How to input the primitive cell structure  through the GUI of the latest 2023.09 version in the calculation of Effective band structure？ 

Thanks。

Roc

6
General Questions and Answers / Effective band structure calculation
« on: October 7, 2023, 14:57 »
Dear Developers,

Is there any newest tutorial about the Effective band structure calculation that is compatible with the newest version such as QuantumATK 2023.09 version? 

Thanks so much.

7
General Questions and Answers / Re: Windows 11
« on: June 3, 2023, 09:50 »
Quote from: Anders Blom on June  2, 2023, 20:10
This is not our own experience, can you elaborate?

I can install the latest ATK2022.12-sp1 on my pc with Windows 11 operator system, but the code can not work (run) when double-click the short-cut icon.

Thanks.


8
General Questions and Answers / Windows 11
« on: June 2, 2023, 11:32 »
Dear Developers,

It seems that  it is still unavailable to run the latest ATK-2022.12-sp1 on the PC with the Windows 11 system, righlt? 

Thanks so much.

Roc

9
General Questions and Answers / Re: Population size of Crystal Structure Prediction Scripter
« on: February 13, 2023, 01:15 »
Thank you so much, Dr. Blom.

I did some tests according to your suggestions.  This method seems not very effective.  When the number of MPI processes is set to 5, Population size and Number of elites are set to 10, it sometimes works and sometimes does not work due to the license number. 

In addition,  is it possible to search the structure of two-dimensitional structure like graphene, not only the bulk structure?   If yes, how to set the input file?

Thanks again.

Roc

10
General Questions and Answers / Population size of Crystal Structure Prediction Scripter
« on: February 9, 2023, 01:22 »
Dear Sir,
It is aviliable  to run 5 work (DFT or NEGF) simultaneously according to my license. 
However, when I did a test about the Crystal Structure Prediction Scripter such as the example of (TiO2)2,  it will print error due to license number if the parameters Population size and Number of elites are larger than 5.
In addition, if these two parameters are set to 5 or smaller, it cannot get the convergened result even when the Number of generations is set to 100000.

So, how to solve this problem?

Thank you.

Roc

11
General Questions and Answers / Re: QE GUI in 2022.03 version
« on: April 24, 2022, 11:17 »
Dear Dr. Blom,

It seems that the output (such as relax output) file of QE (after 6.7 version) changes in some format, such as  "enthalpy new" is changed to "enthalpy           new". So, some Addon files about the  QE-GUI  of VNL (such as lines #467 and #468 of ConfigurationReader.py) should be changed if to read the relax output file of QE after 6.7 version.

Thanks

Roc



Quote from: Anders Blom on April  6, 2022, 21:03
It should still work but the interface looks a bit different now. I strongly recommend having a look at https://www.youtube.com/watch?v=v9dtTCGWnqo and the manual page http://docs.quantumatk.com/tutorials/data_view/data_view.html

Now, I don't have QE output data at my fingertips to test with, but I believe that the reason the data doesn't pop up in the Data View is that the QE filters are not enabled by default. You can turn them on by clicking the "pen" icon in the field Data Sources, then open up the Inspectors dropdown, and tick the QE filters.

Hope that works, else share the files so we can investigate further.

And yes, the tutorial should be updated!

12
General Questions and Answers / Re: QE GUI in 2022.03 version
« on: April 10, 2022, 12:16 »
Thank you so much, Dr. Blom.

I am so sorry that I still can not view the configuration by ATK2022.03, which is  contained in the scf.out obtained by QE 6.6.   However, it works for ATK2020.09. 
Please see the input (in.txt)  and output (out.txt) files of a WS2 example.

Can you view the result (e.g., configuration) of this output file?   
Thank you so much.

Roc

HTU



Quote from: Anders Blom on April  6, 2022, 21:03
It should still work but the interface looks a bit different now. I strongly recommend having a look at https://www.youtube.com/watch?v=v9dtTCGWnqo and the manual page http://docs.quantumatk.com/tutorials/data_view/data_view.html

Now, I don't have QE output data at my fingertips to test with, but I believe that the reason the data doesn't pop up in the Data View is that the QE filters are not enabled by default. You can turn them on by clicking the "pen" icon in the field Data Sources, then open up the Inspectors dropdown, and tick the QE filters.

Hope that works, else share the files so we can investigate further.

And yes, the tutorial should be updated!

13
General Questions and Answers / QE GUI in 2022.03 version
« on: April 4, 2022, 09:44 »
Dear Sir,

It seems that the latest version (2022.03) can not read the results of Quantum Espresso (such as obtained by 6.6 version), namely show the configuration in the scf.out file obtained by QE, which works well for the ATK 2020.9 version.

I am not sure whether I lost something for the latest ATK to read the results of QE.  It could be better to update the tutorial of "QuantumATK as GUI for Quantum ESPRESSO"

Thanks.

Roc

HTU

14
General Questions and Answers / Re: xsf or axsf format file
« on: September 16, 2021, 13:38 »
Thank you Dr. Blom.

I want to view the xsf or axsf files inlcuding the charge density, vibrational mode, etc.  It seems that the 2020.09.sp1 can not read them.  In addition, it could be better to read or set the Fermi energy of QE output, then the shown band structure (energy zero point) in VNL is relative to the Fermi level.

Thanks.

Roc

 

15
General Questions and Answers / xsf or axsf format file
« on: September 12, 2021, 05:47 »
Dear Developers,

Is it possible to read the xsf and axsf format files ( which is produced by QE code and can be read by Xcrysden code ) by QATK?   If not, is there a plan to add this feature?

Thanks.

Roc

Pages: [1] 2 3 4