I am trying to calculate the total magnetic moment of Co2FeSi system with different value of U. The total magnetic moment is constant in OSZICAR file for different value of U but in OUTCAR file total magnetic moment is increasing for different value of U.
The total magnetic moment for different U value has given below.
OSZICAR OUTCAR
6.0004 6.052
6.0003 6.064
6.0002 6.076
6.0000 6.088
6.0002 6.100
5.9986 6.112
5.9995 6.123
So, if I want to report the total magnetic moment, what value(OSZICAR or OUTCAR) should I take?
I found this answer on https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=426 that seems to be logical.
The difference of the magnetic moments as given in OUTCAR and OSZICAR are due to the following reason: 1) in the last line of OSZICAR, the total magnetisation of the unit cell (as defined by the Bravais matrix in POSCAR) is given 2) in the 'tot' line of OUTCAR, the sum of the LOCAL magnetic moments is given. These local moments are obtained by taking the difference of spin up and down charge in the 'spheres' defined by RWIGS (either from POTCAR or from INCAR), centered at the atoms' positions. The sum of these spheres usually is smaller than the total volume of the unit cell. The difference thus corresponds to the contributions of the 'interstitial' region between the spheres
Have you checked the occupancies in OUTCAR? May be the system is not in the ground state.
I think you did not relax the crystal structure (ionic relaxation and volume) with the introduction of the coupling term.
Thank you for your suggestions @Cagil Kaderoglu
I have checked the occupancies in OUTCAR. But I don't know what does it suggest?
Thank you for your suggestions @Abdessamad Sekkal
I have done the same by relaxing ion and volume(with and without U). I have got almost same result as the structure is at equilibrium volume.
I found this answer on https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=426 that seems to be logical.
The difference of the magnetic moments as given in OUTCAR and OSZICAR are due to the following reason: 1) in the last line of OSZICAR, the total magnetisation of the unit cell (as defined by the Bravais matrix in POSCAR) is given 2) in the 'tot' line of OUTCAR, the sum of the LOCAL magnetic moments is given. These local moments are obtained by taking the difference of spin up and down charge in the 'spheres' defined by RWIGS (either from POTCAR or from INCAR), centered at the atoms' positions. The sum of these spheres usually is smaller than the total volume of the unit cell. The difference thus corresponds to the contributions of the 'interstitial' region between the spheres
Hello everybody,
I used different guess for MM in MAGMON-tag files but not getting any local magnetization or magnetic moments neither in OSZICAR nor in OUTCAR? only getting the total magnetization in both files. What can be my mistake. need your suggestions.
Thanks
Yashpal Singh Cagil Kaderoglu Ashis Kundu
Dear Cagil,
Thanks for yours response. I am send you screen short of my INCAR file. Please have a look. Cagil Kaderoglu
Nisar
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics