neb_simulation
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neb_simulation [2009/12/04 11:21] prokop |
neb_simulation [2009/12/04 11:53] prokop |
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| In addition actual optimized position of each NEB image is stored in ''answer_neb_**XX**.bas'' file; where ''**XX**'' means image no.. File ''answer_neb_XX.xyz'' contains whole optimization history of an individual image. | In addition actual optimized position of each NEB image is stored in ''answer_neb_**XX**.bas'' file; where ''**XX**'' means image no.. File ''answer_neb_XX.xyz'' contains whole optimization history of an individual image. | ||
| - | Files ''answer_image.bas'' and ''answer_image.xyz'' contain all, last optimized, NEB images including the initial and final ones.<br/> | + | Files ''answer_image.bas'' and ''answer_image.xyz'' contain all, last optimized, NEB images including the initial and final ones. |
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| **Note**: The files ''answer_image.bas'' can be directly used for a restart of NEB-optimization process. | **Note**: The files ''answer_image.bas'' can be directly used for a restart of NEB-optimization process. | ||
| - | -- | ||
| ==== Main sources of convergence troubles: ==== | ==== Main sources of convergence troubles: ==== | ||
neb_simulation.txt · Last modified: 2011/02/18 13:13 (external edit)
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