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Difference between revisions of "Vibrational Analysis of the TS"

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Line 3: Line 3:
  
 
----
 
----
*INCAR
+
*{{TAG|INCAR}}
 
  SYSTEM = Ammonia flipping
 
  SYSTEM = Ammonia flipping
 
  IBRION = 5
 
  IBRION = 5
Line 13: Line 13:
 
  NWRITE = 3
 
  NWRITE = 3
 
   
 
   
*KPOINTS
+
*{{TAG|KPOINTS}}
 
  k-points
 
  k-points
 
   0
 
   0
Line 20: Line 20:
  
  
*POSCAR
+
*{{TAG|POSCAR}}
 
  ammonia flipping
 
  ammonia flipping
 
   1.00000000000000
 
   1.00000000000000
Line 33: Line 33:
 
   0.3538  0.5736  0.5000
 
   0.3538  0.5736  0.5000
 
   0.5000  0.5000  0.5000
 
   0.5000  0.5000  0.5000
 +
 +
== Used INCAR Tags ==
 +
ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM
  
 
== Download ==
 
== Download ==
 
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder TS_vib]
 
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder TS_vib]
 
 
----
 
----
 
[[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]]

Revision as of 06:46, 28 February 2017

Description: the 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):


SYSTEM = Ammonia flipping
IBRION = 5
NSW = 1
ALGO = F
POTIM = 0.015
EDIFF = 1e-8
EDIFFG = -0.01
NWRITE = 3

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

Used INCAR Tags

ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM

Download

ammonia_flipping.tgz, sub-folder TS_vib


To the list of examples or to the main page