Weird results for magnetic ordering

[cwoods7]

I am obtaining some odd results when I am calculating the CoFe. When I impose magnetic order, I obtain the following:

•Energy without entropy for FM Ordering: 9197.72072765 eV
•Energy without entropy for AFM Ordering: -1052.52713801eV

The only thing I changed is the MAGMOM. The POTCAR and the INCAR remain the same up to the MAGMOM. Do you have any ideas why this energy difference is so huge? My system is [〖𝑪𝒐〗_(𝟏−𝒙)^(𝟐+) 〖𝑭𝒆〗_𝒙^(𝟑+) (𝑶𝑯)_𝟐 ]^(+𝒙) 𝑪𝒍_𝒙

Best,

Cody

[alexey.tal]

Dear Cody,

Thank you for your question.

I am not sure I understood what energies you are comparing.
Here is what I found in the provided files:
OUTCAR_FM_ORDER:

Code: Select all

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1129.78994228 eV

  energy  without entropy=    -1129.77515884  energy(sigma->0) =    -1129.78255056

OUTCAR_AFM_Order:

Code: Select all

 FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
 ---------------------------------------------------
 free  energy   TOTEN  =     -1121.24180024 eV

 energy  without entropy=    -1121.11239705  energy(sigma->0) =    -1121.17709864

You should take the energy after the electronic minimization is finished.
Run to following command to extract the total energy:

Code: Select all

grep  "free  energy   TOTEN" OUTCAR

Best wishes,
Alexey