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<div>Dear Paolo Giannozzi and Prasenjit Ghosh:
<BR>
Thank you for your kind attention!
<BR>
I view the initial path in xcrysden, which should mean this is not related to the QE version (am I right?), And
<BR>
there are some C atoms even displace over several lattice constants or substituted by the H adatom. From other
<BR>
literatures, the H atom should diffuse along the C-C bond, based on which I added 3-7 intermediate images, but
<BR>
that doesn't make any different!
<BR>
Although in the first and last images, as P. Giannozzi mentioned, the C atoms are somewhat distorted by the
<BR>
H adatom, the displacement of them are small (less than 0.5 angstroms, the lattice constant is 2.5).
<BR>
So I want to ask, when you meet this kind of failure of the interpolation for the initial path, what would you
<BR>
do to get an reasonable one? Thanks!
<BR>
<BR>
Best Wishes!
<BR>
<BR>
Yours Sincerely
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Sun, 29 Mar 2009 19:54:17 +0200
<BR>
</FONT><FONT color=#444444>> From: Paolo Giannozzi
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] a not reasonable initial path for NEB
<BR>
</FONT><FONT color=#444444>> calculation
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<BR>
</FONT><FONT color=#444444>> Message-ID:
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain; charset="us-ascii"
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> On Mar 29, 2009, at 16:14 , lfhuang wrote:
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> I am calculating the diffusion barrier of atomic H on graphene
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> layer using NEB method. The first_image and last_image correspond
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> to structures with a H atom on top of two nearest C atoms,
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> respectively. However, the interpolated initial path is not
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> reasonable that there are some largely displaced C atoms in the
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> configurations between first and last images, because [...]
<BR>
</FONT><FONT color=#444444>> >
<BR>
</FONT><FONT color=#444444>> ...the C atom in the first and the last image were not ordered in the
<BR>
</FONT><FONT color=#444444>> same way.
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> In addition, I use the QE-3.2.3 version
<BR>
</FONT><FONT color=#444444>> >
<BR>
</FONT><FONT color=#444444>> no longer supported, use it at your own risk.
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Could anyone help me? I'd like to appreciate any good advice!
<BR>
</FONT><FONT color=#444444>> >
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> I think xcrysden should be able to visualize the path
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> P.
<BR>
</FONT><FONT color=#444444>> ---
<BR>
</FONT><FONT color=#444444>> Paolo Giannozzi, Democritos and University of Udine, Italy
<BR>
<BR>
</FONT><FONT color=#444444>> Message: 7
<BR>
</FONT><FONT color=#444444>> Date: Sun, 29 Mar 2009 20:49:09 +0200
<BR>
</FONT><FONT color=#444444>> From: Prasenjit Ghosh
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] a not reasonable initial path for NEB
<BR>
</FONT><FONT color=#444444>> calculation
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<BR>
</FONT><FONT color=#444444>> Message-ID:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain; charset="gb2312"
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> if u have some approximate idea of the path, u can provide the guess path by
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</FONT><FONT color=#444444>> mentioning the images using the option "intermediate image" in the card
<BR>
</FONT><FONT color=#444444>> ATOMIC_POSITIONS
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Prasenjit.
<BR>
</FONT><FONT color=#444444>>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
<BR>
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)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
<BR>
======================================================================
<BR>
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