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This file contains the projection of the wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS centered at each ion ( ).
Available from VASP version 3.2 and upwards.
The PROOUT file is similar in information to the PROCAR file but the following differences exist:
- The PROOUT file writes the real and imaginary parts of , whereas the PROCAR file contains only the real part.
- The PROCAR file contains the information on the square, , whereas the PROOUT file describes .
- The arrangement of the output is very different in both files.
- line 1: PROOUT
- line 2: Number of kpoints, bands and ions
- line 3: Twice the number of types followed by the number of ions for each type
- line 4: The Fermi weights for each kpoint (inner loop) and band (outer loop)
- line 5 ...: Real and imaginary part of the projection for every lm-quantum number (inner loop), band, ion per type, kpoint and ion-type (outer loop)
- below : Augmentation part
- last line: The corresponding augmentation part of the projections for every lm-quantum number (inner loop), ion per type, ion-type, band and kpoint (outer loop)
This information makes it possible to construct e.g. partial DOS projected onto bonding and anti-bonding molecular orbitals or the so-called coop ( crystal overlap population function).