On Thu, 2013-04-04 at 12:04 +0200, Denis Davydov wrote:
> 2) is it possible to compile QE as a library (preferably C++) and
> then provide an MPI communicator to be used, something like:
>
>MPI_Comm_split(MPI_COMM_WORLD,my_color,0,_qe);
>qe = new QE_NS::QE(0,NULL,comm_qe);
>
hysics
> The Islamia University of Bahawalpur,Pakistan
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Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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Hi,
I am newly joining in the mailing list.
Thank you to all.
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*P.V.SREENIVASA REDDY*
*Research Scholar *
*Indian Institute of Technology*
*Hyderabad*
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>
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With Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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>
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With Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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Dear Fabrizio,
1) in the band structure of graphene you not only have the \pi \pi^star
manifold, but many free electron parabolic bands overlapping (see e.g.
just googling
http://www.intechopen.com/source/html/17504/media/image2.png ). Try
using 15-20 bands, instead of 5
2) in the region
Thanks for your reply. I will try the new version of espresso.
But I did not use k parallelization. I use default parallelization (which is
with npool=1, if I remember correctly).
Best Regards
Virginie Trinit?
-Message d'origine-
De?: pw_forum-bounces at pwscf.org
of Physics
University Putra Malaysia
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e : +33 (0)1.69.41.58.20
,
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On 04/04/2013 12:04 PM, Denis Davydov wrote:
> 1)
> I've been studying documentation, in
> particular of CP package, but could not find any way to fix
> positions of certain (some of all)
> ions during relaxation. In other words, exclude those from optimization.
> Is it currently possible?
yes,
Dear Mohnish,
there's a Mn pseudopotential in the pslibrary:
http://qe-forge.org/gf/project/pslibrary/
It's inside: paw_ps_collection_tot.job
>From the code's comments:
#
# Be careful these PPs might have problems.
#
Kind regards,
Pietro Bonfa'
On 04/04/13 10:13, mohnish pandey wrote:
>
,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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Malaysia
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