[ase-users] Using lammps to calculate (ZnO)1 nanocluster

[Dong gi Kang]

Hello,

I have attempted to calculate a single formula unit of (ZnO)1 nanocluster using lammps/ase with the script [1]
However, the calculation is aborted with an error [2].

Could you please give any advice on this?
Is this correct script to read tabulated potential?

[1]
from ase import Atom, Atoms
from ase.build import bulk
from ase.calculators.lammpslib import LAMMPSlib

cmd = ["pair_style hybrid/overlay coul/msm 12.0 table spline 20001",
       "kspace_style msm 1.0e-4",
       "pair_coeff  * * coul/msm",
       "pair_coeff  1 1 table ./lammps_whitmore_ip Zn_Zn",
       "pair_coeff  1 2 table ./lammps_whitmore_ip O_Zn",
       "pair_coeff  2 2 table ./lammps_whitmore_ip O_O"]

ZnO = Atoms('ZnO', positions=[(-0.32958489, 0.0, 0.0), (1.3470843, 0.0, 0.0)])
ZnO[0].charge=2
ZnO[1].charge=-2

charge = ZnO.get_initial_charges()
lammps = LAMMPSlib(lmpcmds=cmd, log_file='log.lammps')

ZnO.calc = lammps
print("Energy ", ZnO.get_potential_energy())

[2]
LAMMPS (3 Mar 2020)
units metal
atom_style atomic
atom_modify map array sort 0 0
boundary s s s
box tilt large
region cell prism    0 1.7605026495 0 0.0 0 0.0     0.0 0.0 0.0     units box
ERROR: Illegal region prism command (../region_prism.cpp:86)
Last command: region cell prism    0 1.7605026495 0 0.0 0 0.0     0.0 0.0 0.0     units box


[3] in general I use this command on lammps
# ZnO BCT phase simulation
units       metal
atom_style  charge
dimension   3
boundary    f f f

###########################
# read in structure coord #
###########################
read_data      ./geometry

#########################
#  read in force field  #
#########################
pair_style  hybrid/overlay coul/msm 12.0 table spline 20001
kspace_style msm 1.0e-4
pair_coeff  * * coul/msm
pair_coeff  1 1 table ./lammps_whitmore_ip Zn_Zn
pair_coeff  1 2 table ./lammps_whitmore_ip O_Zn
pair_coeff  2 2 table ./lammps_whitmore_ip O_O

I appreciate your time.
Kind regards,

DG Kang.
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