[QE-users] problems converging a SOC magnetization in a molecule

[Christoph Wolf]

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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