[gpaw-users] PW91, PW1PW

[Lara Ferrighi]

>
> 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