TS search using the NEB Method: Difference between revisions
(Created page with "Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are...") |
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = Ammonia flipping | SYSTEM = Ammonia flipping | ||
IMAGES = 6 | IMAGES = 6 | ||
| Line 20: | Line 20: | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 27: | Line 27: | ||
* | *{{TAG|POSCAR}}_if | ||
ammonia flipping | ammonia flipping | ||
1.00000000000000 | 1.00000000000000 | ||
| Line 51: | Line 51: | ||
0.500000 0.500000 0.5000000 | 0.500000 0.500000 0.5000000 | ||
== Used INCAR Tags == | |||
SYSTEM = Ammonia flipping | |||
IBRION = 44 | |||
EDIFF = 1e-6 | |||
EDIFFG = -0.01 | |||
NSW = 100 | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder NEB] | [http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder NEB] | ||
---- | ---- | ||
[[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]] | ||
Revision as of 06:39, 28 February 2017
Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are interpolated between the geometries of the initial and the final states, e.g. using the script interpolatePOSCAR, which processes the con-catenated POSCAR files of the initial and the final state of the reaction (POSCAR_if). in the case of ammonia flipping the final state is a mirror of the initial state and need not be calculated explicitely. For each IMAGE, a separate sub-directory 00 ... (IMAGES+1) is needed, which contains all output of the respective IMAGE. The number of cores on which VASP is run has to be an integer multiple of the number of IMAGES.
SYSTEM = Ammonia flipping IMAGES = 6 SPRING = -5 IBRION = 2 NSW = 50 ALGO = N POTIM = 1.0 EDIFF = 1e-6
k-points 0 G 1 1 1
- POSCAR_if
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
3 1
Direct
0.636428 0.567457 0.5491645
0.500000 0.364985 0.5491330
0.363572 0.567457 0.5491645
0.500000 0.500000 0.5000000
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
3 1
Direct
0.636428 0.567457 0.4508355
0.500000 0.364985 0.4508670
0.363572 0.567457 0.4508355
0.500000 0.500000 0.5000000
Used INCAR Tags
SYSTEM = Ammonia flipping IBRION = 44 EDIFF = 1e-6 EDIFFG = -0.01 NSW = 100
Download
ammonia_flipping.tgz, sub-folder NEB
To the list of examples or to the main page