UT theoretical chemistry code forum

[quote="ckande"]I also faced the same problem with VASP 5.2.12 and Intel 12.1.1.256. The issue got fixed after removing the lines with #if defined (MPI_CHAIN)... #endif in dimer.F.[/quote]




I also encountered the same problem.

As your suggestion, It can be solved by removing the lines of #if ...

Dear Prof. Graeme

Thanks for your reply, again.

I learn a lot from you.

Dear Prof. Graeme

I very appreciate your technical supports and quickly reply.
Yesterday, I added more images from six to twelve in the band.



However, I have some questions about the angle.

you said "Once angle approaching 90 degrees, the linear approximation is breaking down"

I am confused ...

Dear Prof. Graeme

Thanks for your previous suggestions, but my ciNEB calculations are still not converged.

For example:

This is the vef.pl result for image 01, as you can see the forces are still oscillating.

opt cycle force total energy

0 0.63030900 -145.934412 0
1 5.51628000 -145.772893 0 ...

Thanks for your reply.

Actually, I have changed EDIFF value to 1E-7 when LBFGS is empolyied, but it did'nt work.

I will try to modify INVCURV to 0.001. Thanks your suggestion.

Dear Prof. Graeme

Thanks for your VTST code and publications of about NEB theory.

I have successfully implemented the code into VASP and also learned a lot of knowledge from the papers.




Recently, I encountered convergence problems of NEB calculations.

I used six images to find the reaction ...