TS search using the Improved Dimer Method: Difference between revisions

Revision as of 12:54, 15 March 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

Download

ammonia_flipping.tgz, sub-folder improved_dimer

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{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}}
@@ Line 15: / Line 14: @@
   G
 1 1
 *{{TAG|POSCAR}}
@@ Line 35: / Line 33: @@
   -0.000004   -0.000001    0.511988
 .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 ==