[gpumd] Si surface reconstruction

  • From: Florencia Carusela <flor.caru@xxxxxxxxx>
  • To: gpumd@xxxxxxxxxxxxx
  • Date: Thu, 12 Dec 2019 19:41:54 -0300

Hi !

I am trying to do the surface reconstruction (dimerization) of a thin
membrane of Si. I am using the Tersoff potential.

I implemented the protocol that I used in LAMMPS to do this (succesfully)
with the same potential, but I cannot reconstruct the surface with GPUMD
implementation.

May be someone could help me?

Thanks!
Florencia


ensemble    nvt_ber T T 0.01
time_step   1
run         1000000

ensemble    npt_ber T T 0.01 0 0 0 0.0005
run         1000000

ensemble    nve
run         10000000

Other related posts:

  1. Home
  2. gpumd
  3. Archive
  4. 12-2019