Page 1 of 1
Weird results for magnetic ordering
Posted: Wed Feb 05, 2025 11:13 pm
by cwoods7
I am obtaining some odd results when I am calculating the CoFe. When I impose magnetic order, I obtain the following:
โขEnergy without entropy for FM Ordering: 9197.72072765 eV
โขEnergy 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 [ใ๐ช๐ใ_(๐โ๐)^(๐+) ใ๐ญ๐ใ_๐^(๐+) (๐ถ๐ฏ)_๐ ]^(+๐) ๐ช๐_๐
Best,
Cody
Re: Weird results for magnetic ordering
Posted: Thu Feb 06, 2025 8:08 am
by 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:
Best wishes,
Alexey