/reaxff/1e-5 run_1

Title:	/reaxff/1e-5 run_1
Browse item:	https://iochembd.chem.ku.dk:443/browse/handle/100/231
Program:	LAMMPS 28 Mar 2023 - Development
Author:	Bro-Jørgensen, William
Calculation type:	Molecular Dynamics (Geometry optimization NVE NVT) (T=Hamiltonian dynamics)

SETTINGS

Parameter	Value
units	metal
boundary	p p s
pair_style	reaxff ../control.reax_c.tatb
	ReaxFF potential
pair_coeff	* * ../ffield.reax.2013_ausch Au
minimize	1.0e-7 1.0e-7 1024 1024
fix	equil all qeq/reaxff 1 0.0 10.0 1e-6 reaxff
	pull_top top_elec setforce 0.0 0.0 0.0
	pull_bottom bottom_elec setforce 0.0 0.0 0.0
	1 central nve/intel
	3 central temp/csvr 300.0 300.0 0.1 1
	4 all balance 8192 1.05 shift xz 8 1.05
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 |

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