[gpaw-users] How to DFT+U

[Pawel Zawadzki]

Hi,

here are two examples:
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test/Hubbard_U.py
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test/Hubbard_U_Zn.py

and:
##
from ase import *
from gpaw  import *
import numpy as np
from ase.lattice.spacegroup import crystal

a = 4.267
bulk = crystal(['Mg', 'O'], [(0, 0, 0), (0.5, 0.5, 0.5)], spacegroup=225, cellpar=[a, a, a, 90, 90, 90])

calc = GPAW(h=0.2,xc='PBE', kpts=(3,3,3)) 

calc.atoms=bulk
calc.get_potential_energy()
calc.scf.reset()

l=1                         # p-orbitals
U_ev=4.                      # U in eV
U_au=U_ev / Hartree   
scale=1          
store=0            
for a in np.arange(len(bulk)):      
    if bulk[a].symbol=='O': 
         calc.hamiltonian.setups[a].set_hubbard_u(U_au,l,scale,store) # Apply U


E=calc.get_potential_energy()
##
BR, Pawel

________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Lars Smykalla [lars.smykalla at physik.tu-chemnitz.de]
Sent: Friday, December 30, 2011 1:13 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] How to DFT+U

Hi all,

I found no documentation about DFT+U in gpaw, so can someone please give
me a working code example about what write to include the Hubbard
potential?


Thanks,

Lars
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