[Pw_forum] Help me about NEB

[Nguyen Ngoc Ha]

Dear PWscf Users, I used NEB to find TS of C4H10
adsorption on V2O5 slab. 
I used 2 input file with only different setup
following
1. the first input
...
 &IONS
               num_of_images = 5 ,
              first_last_opt = .true. ,
                  opt_scheme = 'quick-min' ,
                use_freezing = .true. ,
...
    The result here


     activation energy (->) =   0.000000 eV
     activation energy (<-) =   0.372113 eV

     image        energy (eV)        error (eV/A)     
  frozen

1     -12971.5366188            0.024244            T
2     -12971.6145868            0.048834            T
3     -12971.7144516            0.043135            T
4     -12971.8455553            0.045283            T
5     -12971.9087318            0.020210            T


     neb: convergence achieved in  39 iterations

2. The second input
...
 &IONS
               num_of_images = 7 ,
              first_last_opt = .true. ,
                  opt_scheme = 'quick-min' ,
                use_freezing = .true. ,
                   CI_scheme = 'highest-TS' ,
...
   The result here

     activation energy (->) =   0.118180 eV
     activation energy (<-) =   0.490293 eV

     image        energy (eV)        error (eV/A)     
  frozen

1     -12971.5366188            0.024244            T
2     -12971.4184384            0.045218            T
3     -12971.6123457            0.048216            T
4     -12971.6908767            0.048515            T
5     -12971.7773555            0.034338            T
6     -12971.8715469            0.042795            T
7     -12971.9087318            0.020210            T

     climbing image =  2

neb: convergence achieved in  65 iterations

My question: which input is correct?
             Ea = ?

Thank you for your help
Best Regards!  



Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517



 
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