DearAll,
I have a trouble to use "pair_style hybrid/overlay“. There are 3 elements in my simulation box: Fe N C. I use the potential as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C # Fe-Fe, Fe-C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C # C-C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C # N-N N-C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL # Fe-N
To use meam potential for Fe-N, I add parameters in library.meam as follows:
‘N’ ‘fcc’ 12. 7 14.006
5.96 2.75 4.0 4.0 4.0 5.00 4.88 1.80
1.0 0.05 1.00 0.0 1.0 0
But there is an ERROR: MEAM library error 2 (…/pair_meam.cpp:726), and the details are as follows:
pair_style hybrid/overlay meam tersoff tersoff meam
pair_coeff * * meam 1 library.meam Fe C FeC.meam Fe NULL C
pair_coeff * * tersoff 1 SiC.tersoff NULL NULL C
pair_coeff * * tersoff 2 BNC.tersoff NULL N C
pair_coeff * * meam 2 library.meam Fe N FeN.meam Fe N NULL
ERROR: MEAM library error 2 (…/pair_meam.cpp:726)
I don’t know how to resolve this problem. Could you please tell me how to do?
Thanks very much!
Best wishes!
Shuai Huang
School of Mechanical Engineering
Dalian University of Technology
Dalian, 116024
China P.R.
FeN.meam (573 Bytes)
in.FeNC (2.08 KB)
log.lammps (1.81 KB)
library.meam (9.7 KB)