[Pw_forum] Structural relaxation

[Eyvaz Isaev]

Dear Marcos,

You can do it without any doubts. You can specify
"vc-relax" or "vc-md" type of calculations.
Then you should add &CELL  section in order to
describe job-specific parameters which are described
in &CELL section of INPUT_PW in /Doc directory of
Espresso_2.1.3. Other (required) parameters are in
&IONS section. Do not forget other basic sections
(&CONTROL, &SYSTEM, &ELECTRONS, &ATOMIC_SPECIES,
&ATOMIC_POSITIONS, and &K_POINTS) 

Hope it helps.
Bests,
Eyvaz.

 

--- Marcos Verissimo Alves <verissim at df.ufscar.br>
wrote:
> Hi all,
> 
> It's been a while since I last used PWSCF, and I am
> about to restart using it
> now. I have a really basic question (PWSCF 101 :) ):
> I want to perform a full
> structural optimization using PWSCF, that is, I
> would like to find the
> lowest-energy atomic coordinates and cell lattice
> vectors, perhaps through a
> CG or any other suitable relaxation method. I seem
> to remember that this
> option existed in the 1.x versions of PWSCF, but in
> the newer versions I can't
> find the appropriate variables to set this option.
> Can anyone help me with that?
> 
> Thanks,
> 
> Marcos
> 
> ----
> Dr. Marcos Verissimo Alves
> Departamento de F&#1052;sica
> Universidade Federal de S&#1062;o Carlos
> S&#1062;o Carlos, SP - Brasil
>
http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm
> ***********************************
> Dr. Marcos Verissimo Alves
> Physics Department
> Universidade Federal de Sao Carlos
> Sao Carlos, SP - Brazil
>
http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
> 
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