GENERAL INFO

Title: /nep/1e-9 run_22
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/234
Program: LAMMPS 28 Mar 2023 - Development
Author: Bro-Jørgensen, William
Calculation type: Molecular Dynamics (Geometry optimization)

SETTINGS

Parameter Value
units metal
boundary p p s
pair_coeff * *
minimize 1.0e-7 1.0e-7 1024 1024
timestep 0.005 ps

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 28.849956672411142
b = 24.984795376388416
c = 35.333836474405096
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates
x y z u v w

JOB |

Molecular dynamics


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