Request for additional parametrizations of Tersoff_LAMMPS__MD_077075034781

Hi,

This message is mainly directed at Tobias Brink, as he is the contributor and maintainer of Tersoff_LAMMPS__MD_077075034781. I was hoping you would (kindly) be willing to add some parametrized Models for the other Tersoff potentials defined in LAMMPS. In particular, I'm interested in the original T2 potential, although T3 would be quite welcome as well.

Thank you for your time,
Dan

Hi Dan!

That should be no problem, I just need to sit down to get the correct references for all potentials I want to submit. Sadly, I'm traveling a lot this month so I may not get to it quickly. If you or somebody else urgently needs this, just use the Erhart/Albe parameter set as a model, the parameter file format is exactly the same as in LAMMPS.

Cheers,
Tobias

Hello!

I just uploaded the following potentials by Tersoff (awaiting approval):

* J. Tersoff, Phys. Rev. B 37, 6991 (1988) silicon

* J. Tersoff, Phys. Rev. B 38, 9902 (1988) silicon

* J. Tersoff, Phys. Rev. B 39, 5566 (1989) C/Si and Ge/Si

* J. Tersoff, Phys. Rev. Lett. 61, 2879 (1988) carbon

I will try to upload some more parametrizations by Albe et al. in the next weeks.

If I have time I will also check what other parameter files are available in LAMMPS, so that they too can be uploaded.

Hope that helps for now. If you use/test the models, please report on any problems you might have, thank you.

Cheers,

Tobias

Hi Tobias,

Thank for making these available, they have been approved. They should appear online shortly.

Cheers,

Ryan

Tobias,

Many thanks for your hard work! I'll let you know immediately if I find anything askew compared to literature.

Dan

I also uploaded those now.

Two questions:

1) How can I connect my models to tests (like LatticeConstantCubicEnergy_diamond_Si__TE_849680434885_001)? It seems that there are a lot of tests that would apply, but they don't seem to be executed automatically.

2) As discussed in the other thread, I made some enhancements to the Tersoff model driver (the bug with LAMMPSvirial is still not fixed, I'm waiting with an upload until I figured out how to fix that). When I upload a new version of a model driver, do I also have to upload all parametrizations again to use the new model driver?

Thanks,

Tobias

Hi Tobias,

I also uploaded those now.

Great! I've approved these and they should show up soon. Thanks.

Two questions:

1) How can I connect my models to tests (like LatticeConstantCubicEnergy_diamond_Si__TE_849680434885_001)? It seems that there are a lot of tests that would apply, but they don't seem to be executed automatically.

There is nothing to do, it will be done automatically. They have not yet shown up because we are currently in the process of migrating our backend "processing pipeline" to a new server platform. We've hit a few transfer-pains and are currently trying to workout the kinks in the system. We hope to have the system back to full operation as soon as possible. Sorry for any inconvenience this may have caused.

2) As discussed in the other thread, I made some enhancements to the Tersoff model driver (the bug with LAMMPSvirial is still not fixed, I'm waiting with an upload until I figured out how to fix that). When I upload a new version of a model driver, do I also have to upload all parametrizations again to use the new model driver?

Currently our automated upload system only supports new item uploads. However, once submitted, I can easily convert such an upload to be a new version upload. So, the best way to upload the new driver would be to go through the standard process as if it were a new driver. Then let me know, and I'll convert it appropriately, review, and accept it. We're working on automated upload features for item revisions...

The Models do need to be updated to use the new Driver. We plan to implement an automated process for this but it is not in place yet. If it is easy to make the changes yourself, you can send me a tarball of the new models files. Otherwise, I can manage to do it for you from our side if you send me a list of the Models.

Let me know if you have any questions.

Cheers,

Ryan