UT theoretical chemistry code forum

Dear Graeme,
Somtimes my system just does not converge under the force criteria ediffg=-0.01, in this situation, can I use a larger force criteria eg. ediffg=-0.015,
and would this setting have a large influence on the results? Thanks!

Thanks a lot for the suggestions. I am learning it.

Thanks, I got great help. Now I have another question: If I want to calculate prefactor, is it necessary to displace all the atoms in the system to get the accurate prefactor?

Dear Gaeme,
I have performed a NEB run (actually still running), now I get a result of force values (the last iteraction), it is pasted as follows:

TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00101 -0.00101 0.00000 0 ...

Hi Prof. Graeme,
Many thanks for your helpful suggestions! I will have a try as you suggested!

Hi Prof.Graeme,
Two configurations are fully relax to get the initio-state and final-state, which were utilized to create the images!
I have checked that all the calculations are converged. And in my calculation, I utilize force criteria ediffg=0.01, both the cell size and the ionic coordinates ...

Dear Sir,
I have utilized NEB to investigate the activation barrier of vacavcy(single) migration in Fcc-Zn(we all know that the stable configuration of Zn is Hcp_A3), a problem occurs: when I use different nodes and cpus, I get different activation barrier of vacavcy migration, sometimes it could ...