Error: Did not find all elements in MEAM library

LAMMPS LAMMPS Beginners
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1

Hello everyone,

I am currently having a issue of “Did not find all elements in MEAM library”. Any suggestion is greatly appriciate!

I put my library.meam file (which is named as TiCFelibrary.meam) and .meam file( which is named as fetic.meam) in my work directory together with .in file. However, Lammps can’t find elements from some reason. Is the name or the location of library file the problem? Or is there something else I miss here?

The TiCFelibrary.meam is:

# elt lat z ielement atwt
# alpha b0 b1 b2 b3 alat esub asub
# t0 t1 t2 t3 rozero ibar
‘Fe’ ‘bcc’ 8 1 55.847
5.1571615396 4.15 1.00 1.00 1.00 2.8636573352 4.29 0.56
1 2.60 1.80 -7.20 1.00 3
‘Ti’ ‘hcp’ 12 1 47.880
4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66
1 6.80 -2.00 -12.00 1.00 3
‘C’ ‘dia’ 4 1 12.011
4.3651999166 4.25 2.80 2.00 5.00 3.5564776582 7.37 1.18
1 3.20 1.44 -4.48 6.00 3

My input file is:
units metal
dimension 3
boundary p p p
atom_style atomic

# create geometry
lattice fcc 3.55
region box block -10 10 -10 10 -10 10
create_box 1 box
create_atoms 1 box

# force field

pair_style meam
pair_coeff * * TiCFelibrary.meam Fe Ti C fetic.meam Ti C
neighbor 0.3 bin
neigh_modify delay 0
mass 1 47.867
mass 2 12
…

Thank you very much for any hint and help.

2

here you create a system with just one type of atom

here you extract 3 elements from the library file and then map two of them while there is only one atom type. The name fetic.meam indicates that this file expects 3 atom types in the order Fe Ti C.

Here you set masses for two atom types.

First of all, you have to make all of this consistent. Unless you want to manually edit the fetic.meam file, you have to create a system with 3 atom types, Fe, Ti, C in that order.
You can define an atom type, but need not use it, so that should not be a problem.

1 Like
3

Hi Dr. Kohlmeyer

Thank you very much for hint!