TS search using the Improved Dimer Method: Difference between revisions

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Line 3: Line 3:
----
----
*{{TAG|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
 
   
   
*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
Line 15: Line 14:
  G
  G
   1 1 1
   1 1 1


*{{TAG|POSCAR}}
*{{TAG|POSCAR}}
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
== 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 12:54, 15 March 2017

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


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