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: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. QE-GPU (Chukwu Jonathan) > 2. Re: C6 unit (Mohamad Moadeli) > > > ---------------------------------------------------------------------- > > 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 > Message-ID: > < > CAM_gj_b1qSiR_QR-LnPM8h8KUuHFFERP4bhGSVNozJrokSbLxg at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140823/f66e7fca/attachment-0001.html > > ------------------------------ > > 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: > < > CANfJyHS1zxsxfjsdiEoy_PFZUswO9-jEr-dnxPzps1mDdfRSAw at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > 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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140824/f764e49c/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 85, Issue 22 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140828/44a6874f/attachment.html