Hello dear researchers,
I am using lammps-12Dec18 version. I used potential file for Aluminum from NIST. The files that I used are Al.set and Al_zhou.eam.alloy (link - https://www.ctcms.nist.gov/~knc6/periodic.html). But I am repeatedly facing the same error no matter what ever I try to correct the pair_coeff input format. Kindly help me out and suggest the right way to do this. Thank you for taking out time to see this.
units metal
dimension 3
boundary p p p
atom_style atomic
variable latparam equal 4.0495
----------------------- ATOM DEFINITION ----------------------------
lattice fcc {latparam}
region whole block 0 25 0 25 0 25
create_box 5 whole
lattice fcc {latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region whole
mass 1 26.98
------------------------ FORCE FIELDS ------------------------------
pair_style eam/alloy
pair_coeff * * eam/alloy Al.set Al #Also tried " * * Al.set Al" and " 1 1 Al.set Al". But getting the same error.
#------------------------ ENERGY MINIMIZATION -----------------------
print “-------Minimization SD------------------”
min_style sd
min_modify dmax 0.1
thermo 1000
thermo_style multi
minimize 1e-15 1e-15 100 1000
output-
WARNING on proc 0: Cannot open log.lammps for writing (…/lammps.cpp:381)
LAMMPS (12 Dec 2018)
Lattice spacing in x,y,z = 3.57 3.57 3.57
Created orthogonal box = (0 0 0) to (89.25 89.25 89.25)
1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 3.57 3.57 3.57
Created 62500 atoms
Time spent = 0.00757813 secs
ERROR: Incorrect args for pair coefficients (…/pair_eam_alloy.cpp:52)
Last command: pair_coeff * * eam/alloy Al.set Al
Sincerely,
Ankit Roy
Graduate Research Assistant,
Packard Lab 375,
Mechanical Engineering and Mechanics,
Lehigh University