UT theoretical chemistry code forum

Dear All, I noticed that the spring forces for the Li case described in my previous post, are comparable or bigger than real forces on the images. So I tried to reduce the spring forces by reducing SPRING constant from -5 to -2 eV/A^2. The first iterations showed that spring forces are smaller than ...

Dear All, I am calculating the migration energy of the oxygen/vacancy on CeO2 surface, when its near neighbors are alkali metals (for example K, Li). The problem I have is that although the Li doped surface of Ceria (111) is converging nicely it has a problem with NEB convergence. From the ...