[gpaw-users] PW91, PW1PW

[Marcin Dulak]

Hi,

i want to add that there is a test showing how to use hybdrids, and 
other non-standard functionals:
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test/AA_exx_enthalpy.py

Best regards,

Marcin

Lara Ferrighi wrote:
>>
>> Can meta-GGA functionals be used?
>>
>
> TPSS and revTPSS work self-consistently without k-points, so you can 
> do a regular calculation just asking for TPSS or revTPSS, but you will 
> need to run PBE first:
>
> calc=GPAW(h=0.20, xc='PBE')
> a.set_calculator(calc)
> e_pbe = a.get_potential_energy()
> a.calc.set(xc='TPSS')
> e_tpss = a.get_potential_energy()
>
> M06-L is not fully working self-consistently, in the sense that it has 
> not been tested properly so far for the energy derivatives, but you 
> can use the non self-consistent approach where you use PBE orbitals 
> and add the M06-L as correction (as you can find in the atomize.py 
> example)
>
> calc = GPAW(h=0.2, xc='PBE')
> atom.set_calculator(calc)
> e1 = atom.get_potential_energy()
> de1m = calc.get_xc_difference('M06L')
>
> your M06L energy will be e1+de1m
>
> Lara
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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>

-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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