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Re: [lammps-users] ERROR while using custom MEAM potential file
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Re: [lammps-users] ERROR while using custom MEAM potential file


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 18 Jul 2017 17:46:35 -0400

On Tue, Jul 18, 2017 at 5:18 PM, Singh, Navdeep <nsingh7@...4343...> wrote:
> Hello All,
>
>
>
> I am running a simple calculation to calculate the total energy using the
> meam potential for Fe. Calculations run perfectly if I use the potential
> provided with the LAMMPS code, however if I try to use the meam potential
> published in the following paper,
> https://doi.org/10.1103/PhysRevB.89.094102, I get the following error:
>
>
>
> Reading potential file library.meam with DATE: 2012-06-29
>
> ERROR: Keyword Fe in MEAM parameter file not recognized
> (../pair_meam.cpp:695)
>
> Last command: pair_coeff * *   library.meam  Fe  PRB.094102.meam  Fe

yes. please study the meam example bundled with LAMMPS and also very
carefully study the documentation of pair style meam.
when comparing the various .meam files, it should be *very* obvious,
that your PRB.094102.meam file has to be use *instead* of library.meam
as the *first* .meam file, and its comments also refer to a necessary
FeC.meam file, which will have to be the *second* .meam file.

axel.


>
>
>
> The meam potential file (PRB.094102.meam ) is in the working directory, and
> is as follows (provided by the authors):
>
> #****************************************************************
>
> # Fe3C (Cementite) library MEAM file used in Phys. Rev. B 89, 094102 (2014)
>
> # Fe potential referenced from J. Phys.: Condens. Matter 24 225404
>
> # C potential referenced from Phys. Rev. B 81, 104103
>
> # Used together with "Fe3C.meam" for Fe-C alloy potential parameters
>
> # elt        lat     z       ielement     atwt
>
> # alpha      b0      b1      b2           b3    alat    esub    asub
>
> # t0         t1              t2           t3            rozero  ibar
>
>
>
> 'Fe'    'bcc'      8.        26         55.847000
>
> 5.027000 3.800000   2.000000  0.900000   0.000000    2.851000    4.280000
> 0.585000
>
> 1.000000 -0.800000  12.300000 2.000000   1.000000    0.000000
>
>
>
> 'C'         'dia'   4.      6            12.0111
>
> 4.38        4.26    5.00    3.20         3.980 3.567   7.37    1.490
>
> 1.0         7.5             1.04         -1.01         1.0     0
>
>
>
>
>
> Thank you for all your help.
>
>
>
> Best Regards,
>
> Navdeep Singh
>
>
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>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.