PROOUT: Difference between revisions

Revision as of 13:50, 19 November 2021

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 (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 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 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): P_{{Nlmn{\mathbf {k}}}} , whereas the PROCAR file contains only the real part.
The PROCAR file contains the information on the square, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): P_{{Nlmn{\mathbf {k}}}}(P_{{Nlmn{\mathbf {k}}}})^{{*}} , whereas the PROOUT file describes Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 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 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): - ...: Real and imaginary part of the projection Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): 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 k point (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).

Warning: This file is not correctly written when LNONCOLLINEAR = .TRUE. for versions of VASP <= 6.2.1

@@ Line 17: / Line 17: @@
 *line 5 <math>-</math> ...: 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 : 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)
+*last line: The corresponding augmentation part of the projections for every lm-quantum number (inner loop), ion per type, ion-type, band and k point (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).
+{{NB|warning|This file is not correctly written when {{TAG|LNONCOLLINEAR}} {{=}} .TRUE. for versions of VASP <{{=}} 6.2.1 }}
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 [[Category:Files]][[Category:Output Files]]