Meaning of the second block of data in LOCPOT

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mcescano
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Meaning of the second block of data in LOCPOT

#1 Post by mcescano » Mon Nov 16, 2020 2:10 pm

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!

ferenc_karsai
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Re: Meaning of the second block of data in LOCPOT

#2 Post by ferenc_karsai » Fri Nov 20, 2020 7:59 am

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

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