UT theoretical chemistry code forum

Dear developers and users,

I would like to ask whether it is possible to restart a vibrational calculation that is performed using the dynamical matrix tools, e.g. when it crashed or is terminated. The reason for my question is that I am performing large vibrational calculations with many degrees ...

I will email you about this.

Just to check back in, I actually performed a test on one of my diffusion pathways. I took the converged pathway which crosses a unit cell boundary and changed the unit cell such that it (as much as possible) stays within that cell. No energy and force changes apart from noise (energy changes <0 ...

I usually try to set up my unit cells up, too, so that no boundary crossing takes place. But I was trying a number of different things and ended up with this pathway. So far, everything looks normal and I have not observed any funny things, e.g. discontinuities, when the adsorbate crosses the cell ...

I just want to make sure: is it a problem if NEB pathways go across unit cell boundaries? I have a unit cell setup where I cannot avoid going across a boundary/along the unit cell edge. In the VASP forum it was mentioned by the head admin that this could lead to a pathological path, but I have never ...

Dear administrators,

have nonorthogonal unit cells been implemented in the Bader code now? There was a post from several months back saying this was in the works, therefore I would like to ask about the status?

Thanks a lot, Berit

Dear Andri and Graeme,

thanks for your answers. I had already thought about splitting up the NEB pathway and do each piece separately and this is probably the best solution. I was just curious about how the implementation is in VASP.
So do I understand it correctly that the extrema with the ...

Dear all,

I would like to ask a question about the CI-NEB code. If there are several maxima and minima in the pathway, how does the CI method work? Will it move the closest image to the extremum for all extrema, or only for the one highest in energy, or how is this choice made?

Thanks a lot, Berit