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Difference between revisions of "Vibrational Analysis of the TS"

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(Created page with "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 geometr...")
 
 
(5 intermediate revisions by 2 users not shown)
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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
+
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 plane NH3 molecule in this case  :
+
(which is a planar NH3 molecule):
  
 
----
 
----
*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
 
   
 
   
*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 36: Line 36:
 
== 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]] -->

Latest revision as of 17:41, 23 June 2019

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


To the list of examples or to the main page