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 2: / Line 2: @@
 ----
-*INCAR
+*{{TAG|INCAR}}
   SYSTEM = Ammonia flipping
   IBRION = 44
@@ Line 10: / Line 10: @@
-*KPOINTS
+*{{TAG|KPOINTS}}
   k-points
@@ Line 17: / Line 17: @@
-*POSCAR
+*{{TAG|POSCAR}}
   ammonia flipping
 .00000000000000
@@ Line 36: / Line 36: @@
 .000000    0.000000   -0.111986
+== Used INCAR Tags ==
+ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM
 == Download ==
 [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]]
 [[Category:Examples]]