My Community

Dear Admin/Vasp users,

I understand that the LOCPOT has the same format at CHGCAR. For spin-polarised calculations, the CHGCAR seemed to be structured as:
first block: charges up+down
second block: charges up-down

I did spin-polarised calculation for Fe surface and the resulting LOCPOT has 2 blocks as well.
What is the meaning of the second block? Would be really appreciated if you could enlighten me on this.
Thank you very much!

For standard spin polarized collinear calculations using "LVTOT = .TRUE." the LOCPOT file usually contains:

-) Structural information (system name, lattice vectors, atom position - similar to POSCAR file)
-) Grid size for first spin (3 numbers)
-) Spin up total potential (which is the sum of the hartree potential, the exchange-correlation potential and the ionic local potential)
-) initial local spin density for each ion
-) Grid size for second spin (3 numbers)
-) Spin down total potential