How to compute cell optimization whith Aenet

[chooj...@gmail.com]

Hi everybody


I want to calculate  the cell optimization with my ANN-Potential. I see in aenet compute the MD and Energy  with ASE using the ANN-potencial. But i have doubth to compute the cell optimization, using AENET or ASE with this potential. I hope you can help me.

Thanks

Christian Rodriguez. UNAM-Mexico

[Nongnuch Artrith]

Dear Christian,

The current aenet version does not implement the stress tensor that is needed for such cell optimizations.  We have received patches from two groups that add this functionality, but have not integrated those into the most recent release.

Best,

Nong

[chooj...@gmail.com]

Hello Nong

It's posible to I can use those patches. That can be very usefull to my.

Thanks

Christian Rodriguez

[Nongnuch Artrith]

Dear Christian,

Attached is the "patch" that we received from our contributors in South Korea and Germany. It is actually a regular "diff" not a patch, so it can unfortunately not be applied automatically. Also note that this patch is for aenet version 1.0.0, i.e., it is not directly compatible with the current aenet version and will require adjustment. This is the reason why we have not yet integrated it.

In case you make use of the patch, please acknowledge:

Stress Tensor and Geometry/Cell Optimization (2017)
Woo Hyun Han (한우현) and Prof. Kee Joo Chang, Korea Advanced Institute of Science & Technology (KAIST), Daejeon, South Korea.

Stress Tensor (2016)
Mário Marques and Prof. Miguel Marques, Martin Luther Universität Halle-Wittenberg, Germany.

Best,
Nong

[chooj...@gmail.com]

Hello Nong

Perfect, yes of course i want use that regular "diff". I have a cuestion, how compilated this in the verrsion of aenet 1.0.0 or  which are the steps to used.

thanks for you answer

Greetings

Christian Rodriguez