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Difference between revisions of "Vibrational Analysis of the TS"
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| Line 4: | Line 4: | ||
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
| − | SYSTEM = Ammonia flipping | + | {{TAGBL|SYSTEM}} = Ammonia flipping |
| − | IBRION = 5 | + | {{TAGBL|IBRION}} = 5 |
| − | NSW = 1 | + | {{TAGBL|NSW}} = 1 |
| − | ALGO = F | + | {{TAGBL|ALGO}} = F |
| − | POTIM = 0.015 | + | {{TAGBL|POTIM}} = 0.015 |
| − | EDIFF = 1e-8 | + | {{TAGBL|EDIFF}} = 1e-8 |
| − | EDIFFG = -0.01 | + | {{TAGBL|EDIFFG}} = -0.01 |
| − | NWRITE = 3 | + | {{TAGBL|NWRITE}} = 3 |
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
| 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 | ||
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== Download == | == Download == | ||
Revision as of 12:56, 15 March 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
Download
ammonia_flipping.tgz, sub-folder TS_vib
To the list of examples or to the main page
