CI-NEB combined with spin polarized calculations
Posted: Mon Jul 18, 2011 5:02 pm
The ground state energy of a neutral oxygen vacancy in an oxide is closed shell singlet and hence the total magnetic moment is zero. I ran CI-NEB with ISPIN=1 to compute the migration barrier of this vacancy and obtained a value of 1.81 eV. Forces were converged to a value below 0.01 eV/A.
Out of curiosity I ran the same CL-NEB with ISPIN=2 and obtained a saddle point configuration that is triplet and hence the magnetic moment is 2. The surprising thing is that the migration barrier in that case is 2 eV! Notice that I'm using 3 images in both cases and only image 2 (The saddle point) is triplet. Furthermore, both saddle points (singlet and triplet) have almost the same atomic configuration.
My question is: Is not it supposed that CL-NEB combined with ISPIN=2 search for the lowest possible migration barrier? Why did not my second calculation converge to a singlet with a migration barrier 1.81 eV?
Any hint will be appreciated.
Out of curiosity I ran the same CL-NEB with ISPIN=2 and obtained a saddle point configuration that is triplet and hence the magnetic moment is 2. The surprising thing is that the migration barrier in that case is 2 eV! Notice that I'm using 3 images in both cases and only image 2 (The saddle point) is triplet. Furthermore, both saddle points (singlet and triplet) have almost the same atomic configuration.
My question is: Is not it supposed that CL-NEB combined with ISPIN=2 search for the lowest possible migration barrier? Why did not my second calculation converge to a singlet with a migration barrier 1.81 eV?
Any hint will be appreciated.