31
General Questions and Answers / Re: M3GNET
« on: December 29, 2023, 13:23 »
Dear QATK team,
Please respond to this question.
Thanks
regards
Please respond to this question.
Thanks
regards
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32
General Questions and Answers / Re: Mulliken Charge for each optimization step
« on: December 19, 2023, 13:39 »
hi,
Yes but you will have to run some code or else you can extract each configuration from trajectory and calculate mulliken charge.
Btw why is that required? Some of the images might have high forces/stresses and might not be of use?
Are you trying to track how Mulliken charge changes with steps?
Yes but you will have to run some code or else you can extract each configuration from trajectory and calculate mulliken charge.
Btw why is that required? Some of the images might have high forces/stresses and might not be of use?
Are you trying to track how Mulliken charge changes with steps?
33
General Questions and Answers / Re: IV points convergence problem
« on: December 19, 2023, 13:37 »
Hi,
Try changing parameters in iteration settings in LCAO device calculator or
Say suppose 0.1 is not converging use 0.11 or 0.15 instead.
Try changing parameters in iteration settings in LCAO device calculator or
Say suppose 0.1 is not converging use 0.11 or 0.15 instead.
34
General Questions and Answers / M3GNET
« on: December 19, 2023, 13:35 »
Dear Admin,
How to access M3GNET in new QATK release V2023.12
I tried using forcefield block but it does not show M3GNET there?
How to access M3GNET in new QATK release V2023.12
I tried using forcefield block but it does not show M3GNET there?
35
General Questions and Answers / Re: Manual magnetic moment variation and device creation with interface
« on: December 12, 2023, 06:43 »
I will write here steps to follow:
1. Choose Silver from database.
2. Search Surface (Cleave) in the right section of builder. Click on cleave and write 111 for miller indices and then keep hitting Next till end.
3. At last you will have a 3 atom Ag supercell.
4. Do same for copper.
5. Then bring both 3 atom cleaved Ag and Cu supercells into the interface builder and form the interface with lowest possible strain that you want.
6. Just below the drop boxes in interface builder you will see +/- buttons. Hit + to increase number of atoms on each side of Ag and Cu.
7. Make interface.
8. Go to device and there you have it.
PS: In device configuration try increasing electrode extension. Generally, metals require less screening length in electrode extension so you can keep the around 2 nm maybe, though check the electrostatic difference potential later if it converges or not (then increase it further).
1. Choose Silver from database.
2. Search Surface (Cleave) in the right section of builder. Click on cleave and write 111 for miller indices and then keep hitting Next till end.
3. At last you will have a 3 atom Ag supercell.
4. Do same for copper.
5. Then bring both 3 atom cleaved Ag and Cu supercells into the interface builder and form the interface with lowest possible strain that you want.
6. Just below the drop boxes in interface builder you will see +/- buttons. Hit + to increase number of atoms on each side of Ag and Cu.
7. Make interface.
8. Go to device and there you have it.
PS: In device configuration try increasing electrode extension. Generally, metals require less screening length in electrode extension so you can keep the around 2 nm maybe, though check the electrostatic difference potential later if it converges or not (then increase it further).
36
General Questions and Answers / Re: Error: Calculation not providing result
« on: December 11, 2023, 16:54 »
I don't know how strain will affect your study, but I have would say a 2% strain is okay. However, I would suggest looking into the literature to see how much strain people use in similar work as that of yours.
I am guessing you are reducing strain below 1% or 0.5% which is why you have so many atoms in your system.
I am guessing you are reducing strain below 1% or 0.5% which is why you have so many atoms in your system.
37
General Questions and Answers / Re: Manual magnetic moment variation and device creation with interface
« on: December 11, 2023, 16:49 »
Did you mean like this as shown in the figure?
38
General Questions and Answers / Re: Error while designing Spatial Regions
« on: December 11, 2023, 15:25 »
Got it. Thanks
39
General Questions and Answers / Re: Band structure of heterostructure
« on: December 11, 2023, 15:24 »
Also, I would suggest looking into Fatbandstructure of your heterostructure.
That is a very useful tool, especially for 2D materials.
That is a very useful tool, especially for 2D materials.
40
General Questions and Answers / Re: Is it possible to create defect pair for defect block in defect training templat
« on: December 11, 2023, 15:20 »
Just droppping note for QATK team.
No doubt ML is a very useful tool. Kindly, provide a tutorial for Defect training. That would be very helpful.
No doubt ML is a very useful tool. Kindly, provide a tutorial for Defect training. That would be very helpful.
41
General Questions and Answers / Re: Manual magnetic moment variation and device creation with interface
« on: December 11, 2023, 15:18 »
You can simply look into interface builder tutorial of QuantumATK.
its pretty easy to use.
its pretty easy to use.
42
General Questions and Answers / Re: Error: Calculation not providing result
« on: December 11, 2023, 15:17 »
I hope your problem is solved.
But just a question, why do u have so many atoms in your system?
You can design a smaller heterostructure of your system using interface builder that will bring down the number of atoms and time consumed.
This won't change physics if your system is pristine.
But just a question, why do u have so many atoms in your system?
You can design a smaller heterostructure of your system using interface builder that will bring down the number of atoms and time consumed.
This won't change physics if your system is pristine.
43
General Questions and Answers / Re: Difference between building interface and heterostructure
« on: December 4, 2023, 17:57 »
Yes, they are same.
Interface is used to create heterostructure.
Now depends if you are making in-plane (mostly for 2D materials) or vertical heterostructure (for 2D/3D materials).
I am guessing your system is 3D?
Interface is used to create heterostructure.
Now depends if you are making in-plane (mostly for 2D materials) or vertical heterostructure (for 2D/3D materials).
I am guessing your system is 3D?
44
General Questions and Answers / Re: Error: Calculation not providing result
« on: December 4, 2023, 17:53 »
1. How many atoms do you have in your system?
2. Why arent you running calculation using MPI? Are you running it on single core?
The first screenshot looks like memory issue.
2. Why arent you running calculation using MPI? Are you running it on single core?
The first screenshot looks like memory issue.
45
General Questions and Answers / Error while designing Spatial Regions
« on: December 4, 2023, 04:43 »
Dear Admin,
I am trying to make a FET with multiple spatial regions, however, the QATK keeps shutting down while I am making spatial regions on an atomistic structure. Please see the attached image for errors and kindly provide a possible solution.
Thanks
I am trying to make a FET with multiple spatial regions, however, the QATK keeps shutting down while I am making spatial regions on an atomistic structure. Please see the attached image for errors and kindly provide a possible solution.
Thanks