Dear Tone Kokalj:
First thank you for your kind attention to my previous poster: "about the
logical parameter use_masses in IONS
card" Now I have another question: How to calculate the potential barrier for
the quantum tunneling of diffusing
atoms in PWSCF? Any technical method suggested ? If PWSCF can't calculate this
kind of things, where should I
get a start to edit the code ?
PS: In an excellent paper: P. G. Sundell etc., PRL 92, 155901, the authors
found a "symmetrically weighted" method
to calculate the "coincidence configuration".
Best Wishes!
Yours Sincerely
L. F. Huang
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L.F.Huang(???) lfhuang at theory.issp.ac.cn
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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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