Dear QE users,
The total magnetization of the system consist of one fluorine adatom on the
graphene sheet in a 3 by 3 supercell obtained by both PBE and PBE0 is nearly
zero. No fix magnetization imposed to system, in spite of the odd number of
electrons, and let it to be determined during the self-consistent cycles.
This result is inconsistent with experiments.
ibrav = 4,
celldm(1) = 13.999489019,
celldm(3) = 2.7,
nat = 19,
ntyp = 2,
ecutwfc = 80 ,
nbnd = 43,
input_dft = 'PBE0' ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(2) = 1.0,
exxdiv_treatment = 'gygi-baldereschi' ,
x_gamma_extrapolation = .false. ,
nqx1 = 1 ,
nqx2 = 1 ,
nqx3 = 1 ,
Best regards,
F. Marsusi,
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