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Difference between revisions of "Vibrational Analysis of the TS"

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(Used INCAR Tags)
Line 4: Line 4:
 
----
 
----
 
*{{TAG|INCAR}}
 
*{{TAG|INCAR}}
  SYSTEM = Ammonia flipping
+
  {{TAGBL|SYSTEM}} = Ammonia flipping
  IBRION = 5
+
  {{TAGBL|IBRION}} = 5
  NSW = 1
+
  {{TAGBL|NSW}} = 1
  ALGO = F
+
  {{TAGBL|ALGO}} = F
  POTIM = 0.015
+
  {{TAGBL|POTIM}} = 0.015
  EDIFF = 1e-8
+
  {{TAGBL|EDIFF}} = 1e-8
  EDIFFG = -0.01
+
  {{TAGBL|EDIFFG}} = -0.01
  NWRITE = 3
+
  {{TAGBL|NWRITE}} = 3
 
   
 
   
 
*{{TAG|KPOINTS}}
 
*{{TAG|KPOINTS}}
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 ==
 
{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|IBRION}}, {{TAG|IMAGES}}, {{TAG|NELMIN}}, {{TAG|NSW}}, {{TAG|NWRITE}}, {{TAG|POTIM}}, {{TAG|SPRING}}, {{TAG|SYSTEM}}
 
  
 
== Download ==
 
== Download ==

Revision as of 12:56, 15 March 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

Download

ammonia_flipping.tgz, sub-folder TS_vib


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