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<div>Dear Tone Kokalj:
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First thank you for your kind attention to my previous poster: "about the logical parameter use_masses in IONS
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card" Now I have another question: How to calculate the potential barrier for the quantum tunneling of diffusing
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atoms in PWSCF? Any technical method suggested ? If PWSCF can't calculate this kind of things, where should I
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get a start to edit the code ?
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PS: In an excellent paper: P. G. Sundell etc., PRL 92, 155901, the authors found a "symmetrically weighted" method
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to calculate the "coincidence configuration".
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Best Wishes!
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Yours Sincerely
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L. F. Huang
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======================================================================
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L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
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Add: Research Laboratory for Computational Materials Sciences,
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Instutue of Solid State Physics,the Chinese Academy of Sciences,
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P.O.Box 1129, Hefei 230031, P.R.China
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Tel: 86-551-5591464-328(office)
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Fax: 86-551-5591434
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Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
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<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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