outcar file in NEB calculations
Posted: Mon Aug 02, 2010 6:34 pm
I'm using the Nudged Elastic Band (NEB) method implemented by VASP. When the optimization of images is finished, at the end of OUTCAR file are printed three blocks.
The first block has six columns with the following heading:
POSITION TOTAL-FORCE (eV/Angst)
…… ……. …… …… ……. ……
…… ……. …… …… ……. ……
The second has six columns with the heading:
TANGENT CHAIN-FORCE (eV/Angst)
…… ……. …… …… ……. ……
…… ……. …… …… ……. ……
The last block has three columns with the heading:
CHAIN + TOTAL (eV/Angst)
…… ……. ……
…… ……. ……
I want to know what is the meaning of TOTAL-FORCE; of TANGENT; of CHAIN-FORCE…...
I suppose the numbers are connected with forces components?? But which forces are? Tangent to path? Normal to path? others one??
Thanks a lot for your answer
The first block has six columns with the following heading:
POSITION TOTAL-FORCE (eV/Angst)
…… ……. …… …… ……. ……
…… ……. …… …… ……. ……
The second has six columns with the heading:
TANGENT CHAIN-FORCE (eV/Angst)
…… ……. …… …… ……. ……
…… ……. …… …… ……. ……
The last block has three columns with the heading:
CHAIN + TOTAL (eV/Angst)
…… ……. ……
…… ……. ……
I want to know what is the meaning of TOTAL-FORCE; of TANGENT; of CHAIN-FORCE…...
I suppose the numbers are connected with forces components?? But which forces are? Tangent to path? Normal to path? others one??
Thanks a lot for your answer