How to specify the magnetic moment of each atom?
stclair
leili... at gmail.com
Thu Feb 26 06:23:00 UTC 2015
Dear CP2K user,
I am working on CeO2 (111) surface with oxygen vacancy. Based on the
previous studies, two extra electrons should locate on two next-nearest Ce
atoms (as shown in the attached pictures). But my calculation converges to
a different electronic configuration where the extra electrons locate on
the Ce atoms closest to vacancy. Is there any keywords I can use to specify
the magnetic moment for the atoms? Some keywords are similar to MAGMOM in
VASP?
Thanks in advance.
Best,
Lei
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