Dear all,
I am trying to calculate the magnetic anisotropy energy of a molecule
(VOPc). But I am facing a weird behavior that makes the total magnetization
huge and strongly oscillating; I already tried to use "lambda" with "atomic
direction" to align the magnetic moment but nothing seems to help. Usually,
within the first 2 iterations the magnetic moment becomes huge
total magnetization = 1.41 17.01 150.39 Bohr mag/cell
absolute magnetization = 201.24 Bohr mag/cell
lambda = 10.00 Ry
and then refuses to reduce (the system should be spin-1/2). I already tried
to reduce the mixing mixing_beta=0.01, tried variations of smearing,
cutoffs - nothing seems to improve this behavior. What I cannot understand
is the huge magnetization after setting it initially to
starting_magnetization(1)=0.1
starting_magnetization(2)=0.0
starting_magnetization(3)=0.0
starting_magnetization(4)=0.0
starting_magnetization(5)=0.0
angle1(1)=90
angle2(1)=0.0
angle1(2)=0.0
angle2(2)=0.0
angle1(3)=0.0
angle2(3)=0.0
angle1(4)=0.0
angle2(4)=0.0
angle1(5)=0.0
angle2(5)=0.0
noncolin=.true.
lspinorb=.true.
with atom types
ATOMIC_SPECIES
V 50.942 V.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
N 14.0067 N.pbe-n-radius_5.UPF
O 15.995 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.000 H.pbe-kjpaw_psl.1.0.0.UPF
Any hint?
Thanks in advance for your help!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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