Messages

46

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

47

General Questions and Answers / Re: Error: Calculation not providing result

« on: December 4, 2023, 04:36 »

Open log file and go to end, take the screenshot and share.

48

General Questions and Answers / Re: Schottky barrier and electrostatic potential convergence region

« on: November 5, 2023, 08:39 »

Hi,
I think that is the previous version.
It should be an electrode extension.

May someone from QATK will respond properly.

49

General Questions and Answers / Re: Schottky barrier and electrostatic potential convergence region

« on: November 4, 2023, 16:19 »

Hi,

You mentioned "channel length" should be long enough for electrostatic potential (ESP) to converge to zero?

I think it is not the channel length but "electrode extensions" that should be long enough for ESP to converge to zero?

Correct me if I am missing anything!

Best Regards

50

General Questions and Answers / Re: Atoms going out of simulation box

« on: November 2, 2023, 09:55 »

Thanks a lot.

51

General Questions and Answers / Is it possible to combine two forcefields?

« on: October 27, 2023, 04:50 »

Dear Admin,

Can I combine two reactive forcefields for two materials while using LJ potential between them?
Or can I combine reactive forcefield with any other forcefield such as tersoff, MTP etc for two materials while using LJ between them?

52

General Questions and Answers / Re: Asking for general guide to speed up geometry optimization

« on: October 26, 2023, 07:06 »

Great.
How many cores you are using & how many atoms?

53

General Questions and Answers / Atoms going out of simulation box

« on: October 24, 2023, 05:55 »

Dear Admin/All,
I was running some heating simulations on gold. After it becomes amorphous at melting point the atoms move outside simulation box. how to avoid this? Though the atoms in MD trajectory dont go out of simulation box but when I send last trajectory to builder or viewer it goes outside box.
Please see attached images.

54

General Questions and Answers / Re: Unusual computational issue with geometry optimization cycle

« on: October 24, 2023, 05:50 »

Is that normal or how can I speed it up?

55

General Questions and Answers / Re: Effective band structure calculation

« on: October 23, 2023, 21:26 »

Thanks for sharing.

Yes please update the manual, especially on the MLFF training section.

56

General Questions and Answers / Re: Asking for general guide to speed up geometry optimization

« on: October 23, 2023, 06:27 »

Welcome
Let me know which one works for you.

57

General Questions and Answers / Re: Effective band structure calculation

« on: October 21, 2023, 11:41 »

Dear Anders Blom,
While I opened this post for other reasons, but thanks for posting the information about colors in the workflow. Helped resolve my doubt since long. 

but it also put me in doubt when you said, we are internally learning about workflow features? Aren't you the ones who introduced this feature, how come you are learning about it? Is workflow an art of AI?
Also, please include these learning in Manual, that would help a lot many QATK users.

58

General Questions and Answers / Re: Asking for general guide to speed up geometry optimization

« on: October 21, 2023, 11:33 »

Yes, you are right iteration control affects electronic convergence.

While increasing mesh and K point do help a system converge but it makes it converge slower.
A tip for fast convergence would be:
1. If you are suppose converging an unpolarized system, try first with low k point while keeping mesh cutoff higher or normal is what to be kept. After your system is converged at low K point increase K point to what u want. This can help achieve quicker optimization
2. If you are stuck with polarized optimization, then best is to perform unpolarized optimization first then use converged file to perform polarized optimization. This surely has worked in my case & is well reported method.
3. Another way is to increase your cores or nodes to achieve quicker optimization.
4. If still you are not getting quick optimization, perform a small atomic rattling for your structure in builder and perform any of the above steps. This should help too.
5. If still you are not getting quick optimization, then contact synopsys at solvnet.

59

General Questions and Answers / Unusual computational issue with geometry optimization cycle

« on: October 20, 2023, 05:30 »

Dear Admin/All,
I am performing spin calculation on a system however, I observed something unusual. There have so far been 7 converged electronic cycles but only 5 geometry optimization steps have been performed. If I am not wrong, shouldn't each converged electronic cycle update atomic positions and hence both should be equal. Why is there this issue, please clarify. I have attached screenshot below as well.
1. grep OPT is used to see completed geometry steps = 5
2. fermi level is used to see completed electronic cycles = 7


Thanks
Regards

60

General Questions and Answers / Re: Asking for general guide to speed up geometry optimization

« on: October 20, 2023, 05:24 »

Try playing with parameters in Iteration control. Look into manual.