[QE-users] Total magnetization different to absolute magnetization FM

[Antonio Pancho Ramirez]

Dear everyone,

I am performing Vc-relax optimization for CoO2, both for DFT standard and DFT+U. For CoO2, Co has +4 in the outer shell, that hence the low spin state should has one unpaired electron. After calculation with DFT+U, there is a difference in absolute magnetization and total magnetization.

total magnetization       =     1.00 Bohr mag/cell
absolute magnetization    =     1.47 Bohr mag/cell

The magnetic moment of ech atom is
  Magnetic moment per site  (integrated on atomic sphere of radius R)
     atom   1 (R=0.154)  charge= 13.8773  magn=  1.1161 (Co)
     atom   2 (R=0.154)  charge=  5.0912  magn= -0.1018  (O)
     atom   3 (R=0.154)  charge=  5.0912  magn= -0.1018 (O)

Could you give me some suggestions? Any advice are appreciated. Furthemore, I would like to know whether it is possible to fix the magnetizations for all atoms, I saw the key word fix magnetization, but I have no experiences about how to use it.

For your attention I express my sincerely gratitude. I have attached the input file and the output file.

Best regards,
MSc William Pancho
Deparment of Materials Science
Bauman State University of Moscow, Russia, 105005
+7 9776217432

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