| Title: | /NNP_application/Odiffusion/Cu2O 1300K_600ns |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313816 |
| Program: | LAMMPS 29 Sep 2021 - Update 3 |
| Author: | Lian, Zan |
| Calculation type: | Molecular Dynamics (Geometry optimization NVT)
(T=Nose-Hoover) |
| Parameter | Value |
|---|---|
| units | metal |
| boundary | p p p |
| pair_style | nnp dir ../../../../../../../n2p2/HDNNP_1 showew yes resetew yes maxew 750000000 showewsum 1000000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu" |
| pair_coeff | * * 6.350126530836 |
| minimize | 1.0e-6 1.0e-6 1000 10000 |
| fix | int all nvt temp ${Htemperature} ${Htemperature} 0.1 fixedpoint 0.0 0.0 0.0 |
| timestep | 0.003 ps |
| run | ${N_steps} |