[Pw_forum] G-vectors after a restart with variable cell

[Stefano de Gironcoli]

Quoting Eduardo Ariel Menendez P <emenendez at macul.ciencias.uchile.cl>:
> Hi,
> I am doing a series of variable cell optimization at increasing pressures
> using pw.x.
> If one uses restart_mode='restart', what happens to the  G-vectors? Are
> they the same of the previous run, or a new set is generated according to
> the reshaped-resized cell and the cutoffs?
> 

while running a vc-relax or vc-md the cutoff sphere is reshaped and sesized so 
that il contains always the same plane waves (written in terms of their Miller
indices).
On restarting the calculation the same set is regenerated (for the current
cell).

Technically what it is done is that the original set is created and then
scaled/resized to the current cell definition.

stefano

----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by Horde http://www.horde.org/