Potential file not working

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am trying to run the following script to check this Uranium nitride (UN) potential downloaded from NIST website. But it gives an error saying incorrect pair coefficient. It works if the pair_coeff statement is written as " pair_coeff * * UNpotential.adp U " .The potential file has been attached with .txt extension. Please convert it to .adp while running. Thank you.

units metal
variable dt equal 0.01

variable T equal 4000
variable d equal 2500 # dump interval

atom_style atomic
boundary p p p
lattice bcc 3.5
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box

pair_style adp
pair_coeff * * UNpotential.adp U N
neighbor 0.4 bin
neigh_modify every 20 delay 0 check no
compute eperat all pe/atom

timestep ${dt}

fix 1 all nve
thermo $d

thermo_style custom step pe ke temp vol press

run 10000

UNpotential.txt (211 KB)

2

Dear all,

I am trying to run the following script to check this Uranium nitride (UN)
potential downloaded from NIST website. But it gives an error saying
incorrect pair coefficient. It works if the pair_coeff statement is written
as " pair_coeff * * UNpotential.adp U " .The potential file has been
attached with .txt extension. Please convert it to .adp while running.
Thank you.

​the potential file has *nothing* to do with the error message. the error
you get is to be expected, since your input file defines only​ one atom
type. hence you can only map one entry/element of the potential to LAMMPS
atom types. please review the documentation for the adp atom style for more
details.

axel.