Dear Developers and Experts, I am interested in studying diffusion of metal clusters on oxide support. As a first step, I took a simplest case (adatom hopping) and obtained the transition state using CI-NEB method. I want to find the rate constant for the above, I need to know the normal mode vibrational frequencies at initial and transition states.
So I calculated the phonon frequencies using frozen atomic coordinate (nat_ todo option only on metal adatom) since the system size is very large. I expected the transition state to have one less real frequencies (3N-1) relative to initial state (3N). However, I am getting 3N real frequencies for the transition state (correct me if I am wrong). I have also checked it by including more atoms in the linear response (up to 33 atoms) but still I got 3N real frequencies for the TS. I have attached the input files and the output file generated by dynmat.x Any suggestion will be highly appreciated. Thanks in advance. regards, *NANDHA KUMAR V.* Research scholar, IISER, PUNE.
Dy_TS_1.out
Description: chemical/gulp
Dy_TS_33.out
Description: chemical/gulp
Ph_TS_1.in
Description: Binary data
SCF_TS.in
Description: Binary data
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