User Tools

Site Tools


neb_simulation

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
neb_simulation [2009/12/04 11:53]
prokop
neb_simulation [2011/02/18 13:13] (current)
Line 61: Line 61:
 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. Files ''​answer_image.bas''​ and ''​answer_image.xyz''​ contain all, last optimized, NEB images including the initial and final ones.
 +
    
 **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.1259924011.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)