[Pw_forum] Pw_forum Digest, Vol 85, Issue 22

[Chukwu Jonathan]

My calculation is QE and I am using it to solve problems on Molecular
Dynamics (MD). Please do we have anyone working on MD to put me through?
Thank you


On Sun, Aug 24, 2014 at 3:00 AM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
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>    1. QE-GPU (Chukwu Jonathan)
>    2. Re: C6 unit (Mohamad Moadeli)
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> Message: 1
> Date: Sat, 23 Aug 2014 08:35:44 -0700
> From: Chukwu Jonathan <chuxjoh at gmail.com>
> Subject: [Pw_forum] QE-GPU
> To: pw_forum at pwscf.org
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> My name is Jonathan, I am a new member in this forum.
> I want start using the the quantum espresso my PhD research work.
> kindly assist me on how to start solving problems with the code.
> Thank you.
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> Message: 2
> Date: Sun, 24 Aug 2014 13:36:14 +0430
> From: Mohamad Moadeli <mohammad.moaddeli at gmail.com>
> Subject: Re: [Pw_forum] C6 unit
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
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> Thank you so much
>
>
> On Tue, Aug 19, 2014 at 1:29 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it
> >
> wrote:
>
> > On Sun, 2014-08-17 at 23:27 +0430, Mohamad Moadeli wrote:
> > >
> > > I am doing calculations with QE and I am trying to use DFT-D for a
> > > combined system, but I do not know what the unit of C6 coefficient is?
> > > (as implemented)
> >
> > from the Modules/mm_dispersion.f90 file:
> >
> >       ! vdw C6 and radii for the first 86 atoms for the DFTD2 method
> >       ! Data from the DFT-D2 section of the dftd3.f file found on
> > S.Grimme's home page:
> >       !
> >
> >
> http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3
> >       ! See also S. Grimme, J. Comp. Chem., 27, 1787 (2006)
> >       ! First  column: C6, converted to Ry*Bohr^6 units
> >       ! (in the paper: J*nm^6/mol, conversion factor: 1 J*nm^6/mol =
> > 34.69 Ry*Bohr^6)
> >       ! Second column: radii, in Bohr (in the paper they are in A)
> >       !
> >       DATA vdw_coeffs / &
> >          4.857,    1.892,&
> > ...
> >
> > P.
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
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