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outcar file in NEB calculations

Posted: Mon Aug 02, 2010 6:34 pm
by castella
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

Re: outcar file in NEB calculations

Posted: Wed Sep 11, 2024 2:21 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP