Vibrational Analysis of the TS: Difference between revisions
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = Ammonia flipping | SYSTEM = Ammonia flipping | ||
IBRION = 5 | IBRION = 5 | ||
| Line 13: | Line 13: | ||
NWRITE = 3 | NWRITE = 3 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 20: | Line 20: | ||
*POSCAR | *{{TAG|POSCAR}} | ||
ammonia flipping | ammonia flipping | ||
1.00000000000000 | 1.00000000000000 | ||
| Line 33: | Line 33: | ||
0.3538 0.5736 0.5000 | 0.3538 0.5736 0.5000 | ||
0.5000 0.5000 0.5000 | 0.5000 0.5000 0.5000 | ||
== Used INCAR Tags == | |||
ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder TS_vib] | [http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder TS_vib] | ||
---- | ---- | ||
[[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 06:46, 28 February 2017
Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry (which is a planar NH3 molecule):
SYSTEM = Ammonia flipping IBRION = 5 NSW = 1 ALGO = F POTIM = 0.015 EDIFF = 1e-8 EDIFFG = -0.01 NWRITE = 3
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
Used INCAR Tags
ALGO,EDIFF,EDIFFG,IBRION,IMAGES,NELMIN,NSW,NWRITE,POTIM,SPRING,SYSTEM
Download
ammonia_flipping.tgz, sub-folder TS_vib
To the list of examples or to the main page