TS search using the Improved Dimer Method: Difference between revisions
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---- | ---- | ||
*{{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 | ||
== Download == | == Download == | ||
| Line 44: | Line 39: | ||
[[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