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 ...
Search found 3 matches
- Tue Apr 01, 2014 10:40 am
- Forum: VTSTTools
- Topic: frequency at saddle point
- Replies: 0
- Views: 21394
- Sun Mar 09, 2014 3:44 pm
- Forum: VTSTTools
- Topic: No Imaginary frequency
- Replies: 1
- Views: 7637
Re: No Imaginary frequency
does anyone study diffusion in hcp-Ti and have the some problem?
thank you
Lucia
thank you
Lucia
- Tue Mar 04, 2014 11:54 am
- Forum: VTSTTools
- Topic: No Imaginary frequency
- Replies: 1
- Views: 7637
No Imaginary frequency
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 ...
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 ...