[gpaw-users] Relax unit cell in LCAO mode

[Jens Jørgen Mortensen]

On 02/02/2017 03:39 PM, Maxim Skripnik via gpaw-users wrote:
> Hello,
>
> I try to get electron phonon coupling constants for several systems. 
> Therefore I first want to relax the system, including its unit cell. 
> But this seems to be impossible in the LCAO mode since the stress 
> tensor can only be calculated in the PW mode. However, the electron 
> phonon part in GPAW relies on the LCAO mode. So it must be somehow 
> possible to relax the system in the LCAO mode. How can I do that?

You can vary the lattice constant(s) and relax the internal coordinates 
for each set of values.  See some examples here:

     https://wiki.fysik.dtu.dk/ase/tutorials/lattice_constant.html
     https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html

Jens Jørgen

>
> Regards
> Maxim Skripnik
> AG Pauly
> FB Physik
> University of Konstanz
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