UT theoretical chemistry code forum

Hi Graeme,

Firstly thanks very much for taking the time to have a look.

My start and end points were more or less iso-energetic - maybe you have looked at the final energy resulting from my attempts to optimise using the VTST optimisers ( though the same happens with the vasp IBRION = 3 ...

[attachment=0]FORUM.tar.bz2[/attachment]Hi there,

I am studying a strained system with NEB, using the VTST implementation.

When I use the vasp minimizer (IBRION =1 ) I can't get the forces down below my convergence criterion of 0.03 eV/A, so I thought I would see if the VTST minimizers would ...

Thank you for your reply.

As suggested I have switched to a force-based convergence criterion.

I have seen in another thread that you have said: "The true forces on the NEB images will not, in general, drop below EDIFFG. Remember, the images along a minimum energy path climb up over a barrier. It ...

Hi There,

I am performing a CI-NEB calculation. I have set

EDIFFG = 1E-05

but when the ionic convergence in energy goes below this value the calculation does not stop:

e.g:

1 F= -.44618348E+03 E0= -.44618348E+03 d E =-.446183E+03
2 F= -.44618353E+03 E0= -.44618353E+03 d E =-.468724E-04 ...

HI there,

I have implemented the fire algorithm in a code other than VASP, following closely that implementation.

After performing a relaxation, and obtaining a relaxed structure, if I restart the job from this relaxed structure the forces increase fairly significantly.

I cannot understand why ...