where does the NEB go in ATK 2010 ?

[fangyongxinxi]

It seems there is no NEB in this version ?
Any way we can do to import the NEB to this version ?
Thank you.

[Anders Blom]

NEB is regrettably not available in 10.8.

[fangyongxinxi]

Thanks for your reply. I still have two questions.
1. I saw two example in ATK tutorial: "absorption of methane-thiol on Au", & " CO dissociatin on a stepped Ni surface ". In the first example, the Au surface is periodic , I hope to know how to set a periodic configuration in this method. In the ATK2008 mannual, the example is molecular C2H6, I tried to use re-do the "absorption on Au" example, but failed.
2. the next version of ATK will have the NEB? Is there anyway we can import the NEB to ATK2010 ? I want to see a movie about the neb process.

Thank you.

[Anders Blom]

NEB is definitely something we want to bring into ATK soon, but I can't make any promises right now. It will not be in 11.2, but it might appear in 11.8.

[fangyongxinxi]

thanks for your reply, I still have one question.
In ATK2008 manaul P 247, NEB method, KohnShamSimulationClass, it said the atomic configuration could be molecule, bulk and two probe configurations. For the bulk configuration, I want to know the neb process could change the lattice parameter or not ？
I notice some examples in ATK tutorial about the molecular absorb on metal surface. The lattice of the configuration won't change in this kind of calculation, but when deal with solid phase transition, the lattice parameters change. So, ATK 2008 NEB could deal with it ?
Thank you.

[zh]

In ATK2008 manaul P 247, NEB method, KohnShamSimulationClass, it said the atomic configuration could be molecule, bulk and two probe configurations. For the bulk configuration, I want to know the neb process could change the lattice parameter or not ？
I notice some examples in ATK tutorial about the molecular absorb on metal surface. The lattice of the configuration won't change in this kind of calculation, but when deal with solid phase transition, the lattice parameters change. So, ATK 2008 NEB could deal with it ?

It cannot handle the topic you mentioned. To simulate that topic, the stress on cell should be needed. However, the available NEB method is based only on the atomic forces.

[kstokbro]

The ATK11.2 implements stress and relaxation of the cell vectors.
In ATK11.8 we plan to have a NEB module, we will consider including cell vectors as part of the NEB module