[Pw_forum] Structural relaxation

[Marcos Verissimo Alves]

Hi Eyvaz,

Thanks for the answer. What sort of algorithm is used for the vc-relax? is it
some sort of md algorithm?

Cheers,

Marcos

On Sat, 30 Apr 2005 11:43:08 -0700 (PDT), Eyvaz Isaev wrote
> 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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----
Dr. Marcos Verissimo Alves
Departamento de Física
Universidade Federal de São Carlos
São 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