Strange magnetization and localization values

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Strange magnetization and localization values

Postby deak » Thu Dec 06, 2018 2:31 pm

I have been running a calculation on a W+ ion substituting Ti(6c) on the Anatase-TiO2 (101) surface. Along the geometry optimization, the total magnetization seems to be 1 in the OSZICAR file

7 F= -.16298898E+04 E0= -.16298898E+04 d E =-.435904E-02 mag= 1.0000

Still, after the calculation is finished, at the end of the OUTCAR file, I get for the magnetization

tot 2.633 -0.035 0.608 3.206

with almost all of the 3.2 spin on the W, whereas the difference in the number of occupied spin-up and spin-down states remains 1!! I also checked the DOS: the two spin channels are close to symmetric.

In addition, in the PROCAR file I get a localization of 2.924 >> 1 on W!!!

Anyone having an idea what has happened??
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