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 ($P_{Nlmn\mathbf {k} }\equiv \langle Y_{lm}^{N}|\phi _{n\mathbf {k} }\rangle$).

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.

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 $P_{Nlmn\mathbf {k} }$, whereas the PROCAR file contains only the real part.
• The PROCAR file contains the information on the square, $P_{Nlmn\mathbf {k} }(P_{Nlmn\mathbf {k} })^{*}$, whereas the PROOUT file describes $P_{Nlmn\mathbf {k} }$.
• The arrangement of the output is very different in both files.

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 $-$ ...: Real and imaginary part of the projection $P_{Nlmn\mathbf {k} }$ 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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