POT

The POT file contains the total local potential (in eV), including the PAW augmentation part. It is written for optimized-effective-potential (OEP)-type calculations — such as the local Hartree-Fock and EXX-OEP methods, when LVTOT=.TRUE., and it stores the local potential as the restart quantity for such calculations.

For LVTOT = True together with LH5 = True, the content of the POT file is written to the restart file vaspwave.h5 instead. When restarting, a legacy POT file is used in preference to vaspwave.h5 if both are present.

Tip: If you are interested in the local potential as a quantity (and not in restarting a calculation), use the LOCPOT file and/or the WRT_POTENTIAL tag instead.

Format

The POT file uses the same block format as the CHGCAR file, with the potential (in eV) in place of the charge density. Each block consists of:

Structure in POSCAR format
FFT-grid dimensions NGXF, NGYF, NGZF
The local potential on the FFT grid, written with multiple real numbers per line (data runs fastest over NX, slowest over NZ, as for CHGCAR)
The PAW augmentation part

Unlike CHGCAR, which stores the charge density and magnetization, the potential is written in the following spin representation:

Non-spin-polarized calculations: a single block with the total local potential.
Collinear spin-polarized calculations (ISPIN = 2): two blocks, the spin-up and spin-down potentials.
Noncollinear calculations (LNONCOLLINEAR = True): the (density, magnetization) representation, i.e., the scalar potential and the three components of the magnetic field, in the spinor basis set by SAXIS.

Each potential block is followed by its corresponding PAW augmentation part.

Warning: The augmentation occupancies are written up to the l-quantum number set by LMAXMIX. See LMAXMIX for the consequences of restarting without the appropriate one-center occupancies.

Format

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