-
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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ld I overcome
this problem?
Best Regards.
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
??2G3?!
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In data 26 aprile 2011 alle ore 14:15:36, Hongsheng Zhao
ha scritto:
> -
> The carbon atoms at the edges are saturated with H atoms.
> --
>
> So, according to the above description, what should I revise the input
> file in order to saturating the edges with H atoms?
Dear Hongshe
.
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110426/982bf5cb/attachment.htm
favourable assistance
Musari Abolore
Dept Of Physics
University of Agriculture, Abeokuta
Nigeria
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On 04/26/2011 02:49 AM, Lorenzo Paulatto wrote:
> Dear Hongsheng Zhao,
> there are many ways to saturate the bonds, and not all of them actually
> make sense in experimental conditions. The matter is discussed quite in
> depth in Phys. Rev. Lett. 101, 096402 (2008).
Thanks a lot for all the helps f
On Apr 26, 2011, at 12:49 , WANG Wei wrote:
> I have no idea about calculating NEB with QE 4.3.
so why are you using NEB if you have "no idea"?
> I used the following commands to perform NEB calculations, but
> error occurred
>
> ~/bin/neb.x log.neb
you cannot use this syntax any longer:
ht
A personal opinion: saturating "bonds" with hydrogen is bad science,
just as "fixing atoms" is also bad science. These are relics of the
days when it was hard to calculate a big system, but 100's (1000's) of
atoms are no longer particularly difficult. Do it right.
On Tue, Apr 26, 2011 at 7:07 PM,
On Tue, 26 Apr 2011 14:29:23 +0200, Laurence Marks
wrote:
> A personal opinion: saturating "bonds" with hydrogen is bad science,
> just as "fixing atoms" is also bad science. These are relics of the
> days when it was hard to calculate a big system, but 100's (1000's) of
> atoms are no longer pa
This is the exception, but then this is not "saturating" this is
calculating the thermodynamics of wet/hydrogenated graphene.
Saturating is, for instance, calculating a silicon surface and
terminating with hydrogen to model the bulk rather than using a big,
centro-symmetric slab.
On Tue, Apr 26, 2
On 04/26/2011 08:36 AM, Laurence Marks wrote:
> This is the exception, but then this is not "saturating" this is
> calculating the thermodynamics of wet/hydrogenated graphene.
> Saturating is, for instance, calculating a silicon surface and
> terminating with hydrogen to model the bulk rather than
tute for Materials Research (IMR),
Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan
Phone: +81-022-215-2057
Fax: +81-022-215-2052
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Dear WANG Wei
the vdw-DF functional form is not defined for spin polarized system...
if you define, implement and test it, you could even get a nice
publication out of it. thank you.
stefano
Quoting WANG Wei :
> Dear everyone,
>
> I want to investigate the vdW systems with spin polarize
Well, you literally add the coordinates of H atoms, and the definition
of H atom itself...
If you are asking how I do it, depending on the system, I either write
a simple script, or, if it is small enough, I extract the coordinates
to a standart from, and then use a freely available "geometry edit
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Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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>
>
--
Shruba Gangopadhyay
PhD candidate
Department of Chemistry, NanoScience Technology Center
12424 Research Parkway, Suite 400
University of Central Florida
Orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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iling list
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>
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Giovani
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Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli
wrote:
> Dear ?WANG Wei
> ? the vdw-DF functional form is not defined for spin po
Tanyci
Nankai university , tianjin
china
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