outcar file in NEB calculations

Queries about input and output files, running specific calculations, etc.


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castella
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outcar file in NEB calculations

#1 Post by castella » 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
Last edited by castella on Mon Aug 02, 2010 6:34 pm, edited 1 time in total.

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Re: outcar file in NEB calculations

#2 Post by support_vasp » Wed Sep 11, 2024 2:21 pm

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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