[Pw_forum] TS does not give any imaginary frequency
Muhammad Adnan
adnansaqlain at gmail.com
Sat Jul 11 09:50:25 CEST 2015
Hi
i am trying to find TS for H2O dissociation on TiO2. The variable were set
like this
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'restart' ,
string_method = 'neb',
nstep_path = 550,
ds = 1.D0,
opt_scheme = 'broyden',
num_of_images = 15,
k_max = 0.6169D0,
k_min = 0.4112D0,
CI_scheme = 'auto',
path_thr = 0.005D0,
The neb converged after more than 100 steps, however i could not find any
imaginary frequency. can anyone guide me how can I improve my calculation?
I also want to mention that I am unable to find TS for all other systems. I
do not know where I am missing some thing. I will appreciate the help
provided by the members. thanks in advance.
--
Best Regards
Muhammad Adnan Saqlain
UFJF Brazil
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