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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: Oleg Sergeev <seoman@...567...>
Date: Thu, 19 Oct 2017 04:28:23 +0300

Thanks for the comments. Much clearer now.
 
Regards,
Oleg
 
18.10.2017, 19:14, "Steve Plimpton" <sjplimp@...24...>:
I'll leave comparisons of LATTE and DFTB+ to the experts.
I'm CCing Nir Goldman (LLNL) who has coupled DFTB+ and LAMMPS
for modeling he has done.  I believe what he did was add
some code to DFTB+ to call LAMMPS as a library.  I'm not clear on
if that version of DFTB+ is publicly available - Nir can comment.
 
From a software point of view the coupling of LAMMPS to the 2
codes is the inverse of each other, though both accomplish the
same thing,
 
For LATTE, LAMMPS is the driver, if calls LATTE as a lib each timestep,
thru fix latte as a wrapper.  It passes coords, and receives back forces.
 
For DFTB+, it is the driver, it calls LAMMPS as a library, and the
LAMMPS script that is run includes a fix external command, which does a callback
to DFTB+ each timestep to pass coords and receive back forces.
Nir added a new Fortran interface to the LAMMPS lib to facilitate
this - see examples/COUPLE/fortran_dftb.
 
Steve
 
 
On Mon, Oct 16, 2017 at 11:44 AM, Oleg Sergeev <seoman@...567...> wrote:
Dear Zhigong,
 
I believe there are also parameter files for MgO. Don't know if those are of interest to you.
 
And I also have another question of, I think, general interest to other users. As far as I know, while the LATTE interface is new, LAMMPS can be and in the past was already used with DFTB+ code for running TB simulations. From the user point of view, what are the main advantages of one code over the other?
 
Regards,
Oleg
 
16.10.2017, 20:00, "Steve Plimpton" <sjplimp@...3...>:

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]


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