PROOUT: Difference between revisions
No edit summary |
No edit summary |
||
| Line 11: | Line 11: | ||
*line 4: The Fermi weights for each kpoint (inner loop) and band (outer loop) | *line 4: The Fermi weights for each kpoint (inner loop) and band (outer loop) | ||
*line 5 -- ...: Real and imaginary part of the projection <math>P_{Nlmn\mathbf{k}}</math> for every lm-quantum number (inner loop), band, ion per type, kpoint and ion-type (outer loop) | *line 5 -- ...: Real and imaginary part of the projection <math>P_{Nlmn\mathbf{k}}</math> for every lm-quantum number (inner loop), band, ion per type, kpoint and ion-type (outer loop) | ||
*below : | *below : Augmentation part | ||
*last line: | *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}). | 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}). | ||
Revision as of 15:22, 24 January 2017
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 -- ...: 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}).