PROOUT

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 ([math]\displaystyle{ P_{Nlmn\mathbf{k}} \equiv \langle Y_{lm}^{N}|\phi_{n\mathbf{k}}\rangle }[/math]).

Available from VASP version 3.2 and upwards.

The PROOUT file is only written out if the LORBIT flag is set with an appropriate RWIGS flag in the INCAR file.

Format

• 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 [math]\displaystyle{ - }[/math] ...: Real and imaginary part of the projection [math]\displaystyle{ P_{Nlmn\mathbf{k}} }[/math] 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}).

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