I'm doing Nudged elastic band calculations using VASP TST tools to calculate the diffusion energy barriers in the Ni system (with a vacancy and a Re atom as the solute).
Now, in the elastic band method, the endpoints, ie , the first and the last images are kept fixed. So, instead of using unrelaxed POSCAR files, I run VASP calculations for the endpoints to get the relaxed structure (ISIF =3) and then use the obtained CONTCAR file as the POSCAR in the NEB calculations.
The calculations worked fine for the simple solute-vacancy exchange, but for solvent-vacancy exchanges with a solute atom lying nearby (in order to calculate the correlation factors), the calculations are not going beyond the 1st ionic step and I?m getting the following in the output file:-
?VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 168?
I'm using a 3x3x3 atom supercell and gamma centred 5x5x5 k-points.
I haven't tweaked the ISYM or the SYMPREC tags in the INCAR file.
Where is the problem?
Error in NEB calculations
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 3
- Joined: Sun Dec 16, 2012 6:28 am
Error in NEB calculations
Last edited by KNG208 on Thu May 30, 2013 8:55 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Error in NEB calculations
NEB only runs for cells which the SAME lattice parameters (constant volume and cell-shape) for initial and final states, therefore ISIF=3 is not appropriate to determine the geometries of the initial and final states.
Last edited by admin on Thu Aug 29, 2013 10:54 am, edited 1 time in total.