View source for Vibrational Analysis of the TS

Description: the {{TAG|Improved Dimer Method}} needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
(which is a planar NH3 molecule):

----
*{{TAG|INCAR}}
 {{TAGBL|SYSTEM}} = Ammonia flipping
 {{TAGBL|IBRION}} = 5
 {{TAGBL|NSW}} = 1
 {{TAGBL|ALGO}} = F
 {{TAGBL|POTIM}} = 0.015
 {{TAGBL|EDIFF}} = 1e-8
 {{TAGBL|EDIFFG}} = -0.01
 {{TAGBL|NWRITE}} = 3
 
*{{TAG|KPOINTS}}
 k-points
  0
 G
  1 1 1


*{{TAG|POSCAR}}
 ammonia flipping
   1.00000000000000
     6.000000    0.000000    0.000000
     0.000000    7.000000    0.000000
     0.000000    0.000000    8.000000
   H    N
     3     1
 Direct
  0.6462   0.5736   0.5000
  0.5000   0.3547   0.5000
  0.3538   0.5736   0.5000
  0.5000   0.5000   0.5000

== Download ==
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder TS_vib]
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[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]

<!-- [[Category:Examples]] -->