[DFTB-Plus-User] nudged elastic band method

Krishna Mohan G.P. gpkmohan at yahoo.com
Tue Jul 16 12:53:10 CEST 2013


Once I used it via ASE and it was fine [~ 1 year ago; think they didnt updated the NEB algorithm].
See more on: https://wiki.fysik.dtu.dk/ase/


GPK Mohan

 From: Hongxin Yang <hongxin.yang.spintec at gmail.com>
To: dftb-plus-user at dftb-plus.info 
Sent: Tuesday, July 16, 2013 9:31 AM
Subject: [DFTB-Plus-User] nudged elastic band method

Dear colleagues,
I want to know how to do nudged elastic band method (NEB) within DFTB+?
Thank you very much!

Hongxin YANG
CSIRO's Office of the Chief Executive Postdoc Fellow
CSIRO, Materials Science and Engineering
343 Royal Pde, Parkville, VIC, 3052, Australia
Tel:   +61 (03) 9662 7105
FAX: +61 (03) 9662 7145
Email: hongxin.yang at csiro.au 
hongxin.yang.spintec at gmail.com
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