[gpaw-users] GW

[Mikkel Strange]

Dear Michael,

in GPAW (version 0.7) you may use:
GPAW(occupations=FermiDirac(fixmagmom=True)),
which will fix the value of the total magnetic moment to the sum of the specified initial local magnetic moments 
of the atoms in your molecule. 

See more here 
https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#manual-occ
and here:
https://wiki.fysik.dtu.dk/ase/ase/atoms.html#ase.atoms.Atoms.set_initial_magnetic_moments

Best regards,
Mikkel


On 14/07/2010, at 15.11, Michael F. Peintinger wrote:

> Dear Mikkel,
> 
> thank you for the detailed answer!
> 
> I will try to calculate the singlet/triplet energy difference with
> DFT/Hybrids. Is there a way to assign a fixed spin to the molecule?
> 
> 
> Best regards
> 
> Michael
> 
> 
> On Wed, 2010-07-14 at 15:57 +0300, mikkel.m.strange at jyu.fi wrote:
>> Dear Michael,
>> 
>> the GW calculations on molecules you are referring to was performed with a
>> nonequilibrium transport-GW code which is not integrated into GPAW.
>> However, GPAW was used to generate the input to the transport-GW code
>> (1-electron and 2-electron part of the Hamiltonian in a localized basis
>> etc).
>> I think it should be possible to get the tranport-GW code, however, it is
>> not exactly easy to use (yet).
>> 
>> Best regards,
>> Mikkel
>> 
>>> Hi Kristian,
>>> 
>>> I thought it is not possible to do for PBC.
>>> But since there was a paper on it, it was possible for molecules.
>>> 
>>> Is it too difficult to set up?
>>> 
>>> Best regards
>>> 
>>> Michael
>>> 
>>> 
>>> On Wed, 2010-07-14 at 11:46 +0200, thygesen at fysik.dtu.dk wrote:
>>>> Dear Michael
>>>> 
>>>> It is not possible to pèerform GW calculations with GPAW at the moment
>>>> -
>>>> this is, however, something we are considering to implement.
>>>> 
>>>> Best regards
>>>> Kristian
>>>> 
>>>>> Dear all,
>>>>> 
>>>>> can anyone please tell me how to set up a GW calculation for a
>>>> molecule?
>>>>> 
>>>>> I would like to calculate the energy difference for singlet and
>>>> triplet
>>>>> state for a organic molecule.
>>>>> 
>>>>> Best regards
>>>>> 
>>>>> 
>>>>> Michael
>>>>> 
>>>>> --
>>>>> Dipl. Chem. Michael F. Peintinger
>>>>> 
>>>>> Institute of Physical and
>>>>> Theoretical Chemistry
>>>>> 
>>>>> Wegelerstr.12
>>>>> D-53115 Bonn
>>>>> 
>>>>> Telefon: 0228/73-2998
>>>>> E-Mail: mpei at thch.uni-bonn.de
>>>>> 
>>>>> 
>>>>> _______________________________________________
>>>>> gpaw-users mailing list
>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>>> 
>>>> 
>>> 
>>> --
>>> Dipl. Chem. Michael F. Peintinger
>>> 
>>> Institute of Physical and
>>> Theoretical Chemistry
>>> 
>>> Wegelerstr.12
>>> D-53115 Bonn
>>> 
>>> Telefon: 0228/73-2998
>>> E-Mail: mpei at thch.uni-bonn.de
>>> 
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>> 
> 
> -- 
> Dipl. Chem. Michael F. Peintinger
> 
> Institute of Physical and
> Theoretical Chemistry
> 
> Wegelerstr.12
> D-53115 Bonn
> 
> Telefon: 0228/73-2998
> E-Mail: mpei at thch.uni-bonn.de
>