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Vei WANG
Kawazoe's Lab
Institute 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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On 4/27/11 2:21 AM, ??? wrote:
> Dear all
> I want to calculate the phonon dispersion of B12 at the first Brillouin
> Zone . i don't know which program should I use ? Please give me some
> advice . And if it's possible ,please give me a example ?
>
> thanks in advance .
> Tanyci
> Nankai
me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /
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Dear ???,
One possibility that comes to my mind is to proceed as follows:
1 - First make a few supercells of pure graphene, each with a different
size, all without the hydrogen atom, and evaluate their total energies per
atom and/or bands, in order to make sure that the cell you'll use on step 2
--
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
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uot;"""""""""""""""""""""""
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Mehrnoosh Kh. Hazrati
Master Student of Computational Physical Chemistry,KNTU,Tehran
*** Phone : +989123436300 ***
*** Mail : mehrnooshhazrati at gmail.com ***
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olarized vdW-DF has been implemented in GPAW.
>>> stefano
>>>
>>>
>
>
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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Dept of Physics
> IIT Bombay
> Mumbai, India
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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>
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Dear Madhura,
> 1. While calculating STM image, is sum taken over both the spin
> channels? Because there is no option for spin resolved calculations,
> and in the subroutine I was not able to find where sum is done.?
Yes it is. The sum is taken over all k-points, regardless of the spin this
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli
wrote:
> the vdW energy depends on the local polarizability of the electron gas
tact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
http://www.nanomat.unina.it
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>
> If you have your output you can use either Xmgrace or gnuplot
>
>
>
Motochi
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you very much indeed.
Hanghui Chen
Department of Physics,
Yale University
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org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> Shruba Gangopadhyay
> PhD candidate
> Department of Chemistry, NanoScience Technology Center
> 12424 Research Parkway, Suite 400
> University of Central Florida
> Orlando, FL-32826
>
On 4/27/11 5:45 PM, hanghui chen wrote:
> Dear PWscf community,
> I am wondering if any one has succeeded in generating the
> ultrasoft pseudopotential of Eu, using uspp-736. Now in the literature,
> for most of the work that involves Eu, the calculation is done with VASP
> where the
t;"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
*
Mehrnoosh Kh. Hazrati
Master Student of Computational Physical Chemistry,KNTU,Tehran
*** Phone : +989123436300 ***
*** Mail : mehrnooshhazrati at gmail.com ***
*
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*
Mehrnoosh Kh. Hazrati
Master Student of Computational Physical Chemistry,KNTU,Tehran
*** Phone : +989123436300 ***
*** Mail : mehrnooshhazrati at gmail.com ***
*
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Dear Nicola,
I am working on generating pseudo potentials for a few elements of
Lanthanides too, but so far I am not successful yet (it is still bad). I
appreciate if you could share with me your parameter input.
Thank you very much in advance,
Trinh
On 4/27/11 10:30 AM, "Nicola Marzari"
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