Trying to calculate the lattice constant of fcc Cr using an EAM potential for a Cr-Nb system. Have I correctly mapped the atom types in my script below? The Nb values are tabulated first in ‘CrNb.eam.alloy’.
units metal
dimension 3
boundary p p p
lattice fcc 4 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 6 0 6 0 6 units lattice
create_box 2 box
create_atoms 2 box
pair_style eam/alloy
pair_coeff * * CrNb.eam.alloy Nb Cr
fix 1 all box/relax iso 0.0 vmax 0.001
minimize 1.0e-8 1.0e-10 10000 100000
variable lattice_a equal lx/6.0
print "${lattice_a}"
Would also just like to confirm that setfl files for a binary system are tabulated in the following manner (ignoring the header and line w/atomic number/mass/crystal structure of second element):
-embedding function 1
-electron density 1
-embedding function 2
-electron density 2
-phi 11
-phi 12
-phi 22 CrNb.eam.alloy (574.6 KB)
Please note that this is a forum to discuss LAMMPS, not an “input file approval service”. In the end, it has very little value, if somebody here tells you “yes” or “no”. You don’t know whether that person is an expert and you don’t know of that person likes to play practical jokes on people. You will still have to validate your inputs by yourself and are ultimately responsible yourself when you report your results. Nobody will pay any attention if you say “that wasn’t my fault, some person on the internet said it was ok”. You could just ask chatGPT and the result would be as valid or not.
It is completely irrelevant in which order the data is tabulated. The documentation for the EAM pair styles explains how the pair_coeff command has to be used for eam/alloy potential files to get the LAMMPS type to element mapping correctly.
Again, the file formats are described in great detail in the manual. Please have a look.