[gpaw-users] Relax unit cell in LCAO mode

[Maxim Skripnik]

I see. One has to do it manually. That helps me, thank you!

Am 02/06/2017 um 03:03 PM schrieb Jens Jørgen Mortensen via gpaw-users:
> 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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>
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