[Pw_forum] a not reasonable initial path for NEB calculation

lfhuang lfhuang at theory.issp.ac.cn
Mon Mar 30 10:41:42 CEST 2009

Dear P. Giannozzi and P. Ghosh: 
    I have solve my problem. I find that the coodinates of H adatom in the first_image and last_image should be
 type in the same line sequence No., or the interpolated initial path will be greatly distorted. 

Thank you again for your kind hearts!

Yours Sincerely

L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)

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