<div dir="ltr"><div>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?<br></div>Thank you<br></div><div class="gmail_extra"><br><br>
<div class="gmail_quote">On Sun, Aug 24, 2014 at 3:00 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Today's Topics:<br>
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1. QE-GPU (Chukwu Jonathan)<br>
2. Re: C6 unit (Mohamad Moadeli)<br>
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Message: 1<br>
Date: Sat, 23 Aug 2014 08:35:44 -0700<br>
From: Chukwu Jonathan <<a href="mailto:chuxjoh@gmail.com">chuxjoh@gmail.com</a>><br>
Subject: [Pw_forum] QE-GPU<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
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<<a href="mailto:CAM_gj_b1qSiR_QR-LnPM8h8KUuHFFERP4bhGSVNozJrokSbLxg@mail.gmail.com">CAM_gj_b1qSiR_QR-LnPM8h8KUuHFFERP4bhGSVNozJrokSbLxg@mail.gmail.com</a>><br>
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My name is Jonathan, I am a new member in this forum.<br>
I want start using the the quantum espresso my PhD research work.<br>
kindly assist me on how to start solving problems with the code.<br>
Thank you.<br>
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Message: 2<br>
Date: Sun, 24 Aug 2014 13:36:14 +0430<br>
From: Mohamad Moadeli <<a href="mailto:mohammad.moaddeli@gmail.com">mohammad.moaddeli@gmail.com</a>><br>
Subject: Re: [Pw_forum] C6 unit<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
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<br>
Thank you so much<br>
<br>
<br>
On Tue, Aug 19, 2014 at 1:29 AM, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
wrote:<br>
<br>
> On Sun, 2014-08-17 at 23:27 +0430, Mohamad Moadeli wrote:<br>
> ><br>
> > I am doing calculations with QE and I am trying to use DFT-D for a<br>
> > combined system, but I do not know what the unit of C6 coefficient is?<br>
> > (as implemented)<br>
><br>
> from the Modules/mm_dispersion.f90 file:<br>
><br>
> ! vdw C6 and radii for the first 86 atoms for the DFTD2 method<br>
> ! Data from the DFT-D2 section of the dftd3.f file found on<br>
> S.Grimme's home page:<br>
> !<br>
><br>
> <a href="http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3" target="_blank">http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3</a><br>
> ! See also S. Grimme, J. Comp. Chem., 27, 1787 (2006)<br>
> ! First column: C6, converted to Ry*Bohr^6 units<br>
> ! (in the paper: J*nm^6/mol, conversion factor: 1 J*nm^6/mol =<br>
> 34.69 Ry*Bohr^6)<br>
> ! Second column: radii, in Bohr (in the paper they are in A)<br>
> !<br>
> DATA vdw_coeffs / &<br>
> 4.857, 1.892,&<br>
> ...<br>
><br>
> P.<br>
><br>
> --<br>
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
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