[DFTB-Plus-User] nudged elastic band method

Hongxin Yang hongxin.yang.spintec at gmail.com
Tue Jul 16 06:01:07 CEST 2013


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

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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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