[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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