TS search using the Improved Dimer Method: Difference between revisions

Revision as of 06:38, 28 February 2017

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
  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

Used INCAR Tags

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

Download

ammonia_flipping.tgz, sub-folder improved_dimer

To the list of examples or to the main page

@@ Line 37: / Line 37: @@
 == Used INCAR Tags ==
-ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM
+{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|IBRION}}, {{TAG|IMAGES}}, {{TAG|NELMIN}}, {{TAG|NSW}}, {{TAG|NWRITE}}, {{TAG|POTIM}}, {{TAG|SPRING}}, {{TAG|SYSTEM}}
 == Download ==