TS search using the Improved Dimer Method: Difference between revisions

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


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

Latest revision as of 17:38, 23 June 2019

Description: 

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


k-points
 0
G
 1 1 1

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

ammonia_flipping.tgz, sub-folder improved_dimer

To the list of examples or to the main page


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