Dear LAMMPS users,
I am trying to model ZnO nanowires with PCRIM potential. The short range interactions of Zn-Zn and Zn-O atoms are modeled with buckingham potential, while the short range interactions of O-O atoms are modeled with Morse potential.
The long-range electrostatic interactions are modeled with coulomb interactions.
I wrote the following commands to model these interactions but the obtained average temperature of the system from the NVT simulations is unreasonably high (600 K).
Zn is atoms # 1 & O is atom #2
"pair_style hybrid/overlay buck 10.0 coul/wolf 0.4 10.0
pair_coeff 1 1 buck 78.91 0.5177 0.0
pair_coeff 1 2 buck 257600.0 0.1396 0.0
pair_style hybrid/overlay morse 10.0 coul/wolf 0.4 10.0
pair_coeff 2 2 morse 0.1567 1.164 3.405
pair_coeff * * coul/wolf"
Are these commands suitable for defining the interactions in my system?
Attached the input file and part of the data file.
Best regards,
Iyad Alian
Lecturer at the Faculty of Engineering, Cairo University
data_file.data (732 Bytes)
input_file.in (944 Bytes)
Dear LAMMPS users,
I am trying to model ZnO nanowires with PCRIM potential. The short range interactions of Zn-Zn and Zn-O atoms are modeled with buckingham potential, while the short range interactions of O-O atoms are modeled with Morse potential.
The long-range electrostatic interactions are modeled with coulomb interactions.
I wrote the following commands to model these interactions but the obtained average temperature of the system from the NVT simulations is unreasonably high (600 K).
# Zn is atoms # 1 & O is atom #2
"pair_style hybrid/overlay buck 10.0 coul/wolf 0.4 10.0
pair_coeff 1 1 buck 78.91 0.5177 0.0
pair_coeff 1 2 buck 257600.0 0.1396 0.0
pair_style hybrid/overlay morse 10.0 coul/wolf 0.4 10.0
pair_coeff 2 2 morse 0.1567 1.164 3.405
pair_coeff * * coul/wolf"
Are these commands suitable for defining the interactions in my system?
unlikely. the second pair_style command will wipe out the first and
all its related settings, so if you want to use buckingham for some
pairs and morse for others, and coul/wolf for all in addition, then
you have to have one pair_style command with all three styles.
axel.