UT theoretical chemistry code forum

Dear Prof. Henkelman,

Thank you so much for your suggestion!

I have already got a converged result. But I still wonder whether my calculation makes sense or not. Since the initial state and final state of my NEB reaction have different unit cells, all the images have different cells, too. But ...

Dear Prof. Henkelman,

Thank you very much for your kindly suggestion! I have already tried a smaller time step with EDIFFG=-0.05, LCINEB=.FALSE. and TIMESTEP=0.01. But it didn't change anything. After 100 steps, the force was still large.

As you mentioned, the changed angles between the z-x and z ...

Dear Prof. Henkelman and users,

I am simulating the phase transition of MoTe2 from 2H to 1T'. Since the two phases have different unit cells, the SS-NEB is used. But it is difficult
to get atomic forces below a threshold such as 0.05 eV/Ang.

At first, I tried to do a rough calculation with IMAGES ...