Commit 886b33ed authored by giannozz's avatar giannozz

Test for spin-polarized B3LYP (O atom) replaced with a more stable one (OH)

parent dc7bd5fe
......@@ -6,23 +6,24 @@
&SYSTEM
ibrav = 1,
celldm(1) = 12.0,
nat = 1,
ntyp = 1,
nat = 2,
ntyp = 2,
ecutwfc = 80,
ecutfock=160,
input_dft = 'B3LYP'
nspin = 2
starting_magnetization(1) = 0.2,
nbnd = 4
tot_magnetization = 2.0
tot_magnetization = 1.0
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation = .TRUE.
/
&ELECTRONS
conv_thr = 0.5d-3
conv_thr = 1.0d-7
/
ATOMIC_SPECIES
H 1.0 H.blyp-vbc.UPF
O 16.0 O.blyp-mt.UPF
ATOMIC_POSITIONS angstrom
O 0.1 0.2 0.3
H 0.0 0.0 0.0
O 0.6 0.6 0.6
K_POINTS gamma
......@@ -6,23 +6,24 @@
&SYSTEM
ibrav = 1,
celldm(1) = 12.0,
nat = 1,
ntyp = 1,
nat = 2,
ntyp = 2,
ecutwfc = 80,
ecutfock=160,
input_dft = 'X3LYP'
nspin = 2
starting_magnetization(1) = 0.2,
nbnd = 4
tot_magnetization = 2.0
tot_magnetization = 1.0
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation = .TRUE.
/
&ELECTRONS
conv_thr = 0.5d-5
conv_thr = 1.0d-7
/
ATOMIC_SPECIES
H 1.0 H.blyp-vbc.UPF
O 16.0 O.blyp-mt.UPF
ATOMIC_POSITIONS angstrom
O 0.1 0.2 0.3
H 0.0 0.0 0.0
O 0.6 0.6 0.6
K_POINTS gamma
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