View source for TS search using the Improved Dimer Method

Description:

----
*INCAR
 SYSTEM = Ammonia flipping
 IBRION = 44
 NSW = 100
 EDIFF = 1e-6
 EDIFFG = -0.01

 
*KPOINTS
 k-points
  0
 G
  1 1 1


*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
  ! decay direction
  0.000004   -0.000001    0.511990
  0.000000   -0.000003    0.547859
 -0.000004   -0.000001    0.511988
  0.000000    0.000000   -0.111986


== Download ==
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder improved_dimer]

----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]

[[Category:Examples]]