Author Topic: Asking for general guide to speed up geometry optimization  (Read 5983 times)

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Offline sukhito teh

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Dear developers and users,
I am working on optimization of slab system 100 atoms ~ 500 atoms. The SCF convergence is working fine, but the geometry optimization took long time to converge. The total energy of the system did go down slowly with optimization steps, but the force remain in the order of ~ 1eV/A after 100 optimization steps. Is there a general guide to improve the convergence speed of geometry optimization.  Thank you for your attention

Best regards,
Sukhito Teh

Offline AsifShah

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Re: Asking for general guide to speed up geometry optimization
« Reply #1 on: October 20, 2023, 05:24 »
Try playing with parameters in Iteration control. Look into manual.

Offline sukhito teh

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Re: Asking for general guide to speed up geometry optimization
« Reply #2 on: October 20, 2023, 13:20 »
Try playing with parameters in Iteration control. Look into manual.
Thank you for the suggestion. From what I understand, appropriate iteration control parameter would improve electronic convergence, but having little effect towards ionic (relaxation) convergence. Do you think increase density_mesh_cutoff and kpoints density would help ionic convergence?

Offline AsifShah

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Re: Asking for general guide to speed up geometry optimization
« Reply #3 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.

Offline sukhito teh

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Re: Asking for general guide to speed up geometry optimization
« Reply #4 on: October 22, 2023, 19:00 »
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.
Thank you for your useful guide.

Offline AsifShah

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Re: Asking for general guide to speed up geometry optimization
« Reply #5 on: October 23, 2023, 06:27 »
Welcome
Let me know which one works for you.

Offline sukhito teh

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Re: Asking for general guide to speed up geometry optimization
« Reply #6 on: October 25, 2023, 14:33 »
Welcome
Let me know which one works for you.
Hi, I found out the slow convergence is caused by the ghost atoms . After fixing the coordinates of those ghost atoms (in between VDW layers), the optimization of geometry becomes significantly more efficient.

Offline AsifShah

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Re: Asking for general guide to speed up geometry optimization
« Reply #7 on: October 26, 2023, 07:06 »
Great.
How many cores you are using & how many atoms?

Offline sukhito teh

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Re: Asking for general guide to speed up geometry optimization
« Reply #8 on: October 27, 2023, 15:23 »
Great.
How many cores you are using & how many atoms?
ranging from 100 to 500 atoms. Using 2-4 process/ 2-4 nodes per k point