TS search using the Improved Dimer Method: Difference between revisions

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(Created page with "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...")
 
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----
----
*INCAR
*{{TAG|INCAR}}
  SYSTEM = Ammonia flipping
  {{TAGBL|SYSTEM}} = Ammonia flipping
  IBRION = 44
  {{TAGBL|IBRION}} = 44
  NSW = 100
  {{TAGBL|NSW}} = 100
  EDIFF = 1e-6
  {{TAGBL|EDIFF}} = 1e-6
  EDIFFG = -0.01
  {{TAGBL|EDIFFG}} = -0.01
 
   
   
*KPOINTS
*{{TAG|KPOINTS}}
  k-points
  k-points
   0
   0
Line 16: Line 15:
   1 1 1
   1 1 1


 
*{{TAG|POSCAR}}
*POSCAR
  ammonia flipping
  ammonia flipping
   1.00000000000000
   1.00000000000000
Line 35: Line 33:
  -0.000004  -0.000001    0.511988
  -0.000004  -0.000001    0.511988
   0.000000    0.000000  -0.111986
   0.000000    0.000000  -0.111986


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