UT theoretical chemistry code forum

Dear Prof Graeme, Yes it was a bug I download the new version and compile. Now I get real frequencies but still have a problem because there is no imaginary frequency. As I said yersterday It is a saddle point, so I expect one imaginary frequency. Here are the 3 frequencies: 339.845608 cm^{-1} ... 0...

Dear Prof Graeme,
I use VTST version 3.0b which was compile as describ on VTSTT site and it is recognise by VASP.
I attached the OUTCAR file of my calculation.

Dear Prof Graeme, Thank you for your reply, VASP has ran the 4 iterations, here is the my OSZICAR file: N E dE d eps ncg rms rms(c) DAV: 1 0.119767145293E+04 0.11977E+04 -0.17463E+05 6720 0.117E+03 DAV: 2 -0.320113797180E+03 -0.15178E+04 -0.15124E+04 10080 0.214E+02 DAV: 3 -0.334084640930E+03 -0.139...

Dear all, I need help! I am calculating the diffusion pre-factor of He-diffusion in fluoro-apatite unit cell. To do so, I did the NEB and CI-NEB calculation to find activation barrier energy and the MEP pathways as explained in the VTSTTcode. Now I am calculating the vibrational frequency of He atom...