UT theoretical chemistry code forum

Hi everyone, I am studying the solute (Al, Si, Ge, Ga, In, In) diffusion in hcp Ti using 8 frequency model. for each jumps i have found the transition state using NEB with a 3x3x3 (54atom) supercell and calculated the frequency using IBRION=5. However, for the jump frequency of the solvent where it ...

does anyone study diffusion in hcp-Ti and have the some problem?

thank you

Lucia

Hello everyone, I am calculating the pre-factor of self-diffusion and solute in hcp Ti, I did the CI-NEB calculation to find the activation energy and then I calculate the frequencies at the saddle point using IBRION 5 and the CONTCAR obtained by the NEB calculations. I was expecting two real freque...