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Re: [lammps-users] [EXTERNAL] hi about the potential parameters of latte
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Re: [lammps-users] [EXTERNAL] hi about the potential parameters of latte


From: "Song, Zhigong" <zhigong_song@...802...>
Date: Mon, 16 Oct 2017 11:52:50 -0400

Thanks for all of your replies. Best wishes on this module!

On Mon, Oct 16, 2017 at 10:58 AM, Cawkwell, Marc Jon <cawkwell@...795...> wrote:
Dear Zhigong,

Our ‘best’ set of parameters for DFTB spans C-H-N-O. I am working on developing others that I’ll release through the github site once they’re ready. We will shortly have a paper out in J. Chem. Theory Comput. that details how users can develop their own parameter sets. Stay tuned.

Marc

--

Theoretical Division
Los Alamos National Laboratory
Mail Stop B221
Los Alamos, New Mexico 87545
USA

505 665 3302

On 10/16/17, 8:07 AM, "Steve Plimpton" <sjplimp@...3...> wrote:

    Hi - Marc and Christian are the right folks to answer this,
    as it's really a LATTE Q.  I'm also CCing this to
    the LAMMPS mail list, as I think the Q/A will be of
    general interest to other LAMMPS users who want
    to try out tight-binding and LATTE.

    Marc/Christian - if you CC the mail list address
    in your replies, the info should appear there as well.

    Thanks,
    Steve


    > From: "Song, Zhigong" <zhigong_song@...802...>
    > Date: Sat, 14 Oct 2017 15:19:05 -0400
    > Cc: cnegre@...795..., sjplimp@...3...
    > Content-Type: multipart/alternative; boundary="001a113b0cc89a18ad055b86a52b"
    >
    > [1:text/plain Hide]
    > This is a heavy lammps users from Brown University. I am very excited to
    > find that tight-binding method is implemented with lammps and make it
    > complie successfully. However, when I finished the testing in example
    > directory, I realized that there are only C,H,N,O potentials within. I am
    > forced on mechanical properties of materials Thus, I am just wondering if
    > there are TB potentials of other elements. Or where could I get them?
    > Thanks a lot for all your contributions on it,
    >
    >
    > Best
    > [2:text/html Show]