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Vibrational Analysis of the TS
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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
