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


From: "Singh, Navdeep" <nsingh7@...3498...>
Date: Tue, 18 Jul 2017 16:18:04 -0500

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

 

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