PROOUT: Difference between revisions

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This file contains the projection of the wavefunctions onto <math>\beta^\alpha_{lm}(\mathbf{r})</math>
This file is written if {{TAG|LORBIT}}=5 and the {{TAG|RWIGS}} tag is set in the {{TAG|INCAR}} file. It contains the projection of the Kohn-Sham orbitals <math>|\psi_{n\mathbf{k}}\rangle</math> onto a localized orbitals basis <math>|\beta^\alpha_{lm}\rangle</math> which can be written as


<math>
<math>
P^\alpha_{lmn\mathbf{k}}  
P^\alpha_{lmn\mathbf{k}}  
\equiv \langle \beta_{lm}^{\alpha}|S|\phi_{n\mathbf{k}}\rangle
\equiv \langle \beta_{lm}^{\alpha}|S|\psi_{n\mathbf{k}}\rangle
= \underbrace{\langle \beta_{lm}^{\alpha}|\phi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +  
= \underbrace{\langle \beta_{lm}^{\alpha}|\psi_{n\mathbf{k}}\rangle}_{P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}} +  
\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}|p_i\rangle Q_{ij} \langle p_j | \phi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}
\underbrace{\sum_{ij} \langle \beta^\alpha_{lm}|\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j | \psi_{n\mathbf{k}}\rangle}_{P^{\text{AUG},\alpha}_{lmn\mathbf{k}}}.
</math>
</math>


with the two terms on the right-hand side being called soft and augmentation part respectively and S the overlap matrix
Here, the two terms on the right-hand side are called soft and augmentation part, respectively, and <math>S</math> is the overlap matrix,


<math>S = 1+\sum_{ij} |p_i\rangle Q_{ij} \langle p_j|</math>
<math>S = 1+\sum_{ij} |\tilde{p}_i\rangle Q_{ij} \langle \tilde{p}_j|.</math>


The angular part of the functions <math>\beta^\alpha_{lm}(\mathbf{r})</math> is described by spherical harmonics <math>Y^\alpha_{lm}(\hat{\mathbf{r}})</math> and the radial part by a linear combination of spherical bessel functions parametrized to be non-zero within a radius determined by {{TAG|RWIGS}}.
The radial and the angular part of <math>\beta^\alpha_{lm}(\mathbf{r})</math> are described by a linear combination of spherical bessel functions <math>\phi_n(r)</math> and by spherical harmonics <math>Y^\alpha_{lm}(\hat{\mathbf{r}})</math>, respectively:


<math>
<math>
\beta^\alpha_{lm}(\mathbf{r}) =  
\beta^\alpha_{lm}(\mathbf{r}) =  
Y^\alpha_{lm}(\hat{\mathbf{r}})\sum_n \phi_n(r)
Y^\alpha_{lm}(\hat{\mathbf{r}})\sum_n \phi_n(r).
</math>
</math>


it so happens that the <math>|p_i\rangle</math> functions have a similar structure to <math>|\beta^\alpha_{lm}\rangle</math> which simplifies the computations above.
The spherical bessel functions <math>\phi_n(r)</math> are parametrized to be non-zero within a radius determined by {{TAG|RWIGS}}. In addition, it so happens that <math>|\tilde{p}_i\rangle</math> has a similar form as <math>|\beta^\alpha_{lm}\rangle</math> which simplifies the computations above.


Available from VASP version 3.2 and upwards.  
The {{TAG|PROOUT}} file contains similar information as the {{TAG|PROCAR}} file but the following differences exist:
*The {{TAG|PROOUT}} file writes the real and imaginary parts of <math>P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}</math>, and the real part of the augmentation part <math>P^{\text{AUG},\alpha}_{lmn\mathbf{k}}</math>.
*The {{TAG|PROCAR}} file contains the information of the squared projection, <math>P^\alpha_{lmn\mathbf{k}} (P^\alpha_{lmn\mathbf{k}})^{*}</math>, whereas the {{TAG|PROOUT}} file contains <math>P^\alpha_{lmn\mathbf{k}}</math>.
*The arrangement of the output is very different in both files.


The {{TAG|PROOUT}} file is only written out if the {{TAG|LORBIT}}=5 flag is set with an appropriate {{TAG|RWIGS}} flag in the {{TAG|INCAR}} file.
This information makes it possible to construct, e.g., partial DOS projected onto bonding and anti-bonding molecular orbitals and the so-called crystal-orbital-overlap-population (COOP) function. Depending on the application, users might find it more practical to use the information contained in the {{FILE|PROJCAR}} and {{FILE|LOCPROJ}} files. These are controlled by the {{TAG|LOCPROJ}} tag.


The {{TAG|PROOUT}} file is similar in information to the {{TAG|PROCAR}} file but the following differences exist:
For spin-polarized calculations with {{TAG|ISPIN}}=2 and noncollinear calculations with {{TAG|LNONCOLLINEAR}}=.TRUE., '''PROOUT.1''' and '''PROOUT.2''' are written, referring to the Kohn-Sham orbitals' two spin components.
*The {{TAG|PROOUT}} file writes the real and imaginary parts of <math>P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}</math> and the real part of the augmentation part <math>P^{\text{AUG},\alpha}_{lmn\mathbf{k}}</math>.
*The {{TAG|PROCAR}} file contains the information on the square, <math>P^\alpha_{lmn\mathbf{k}} (P^\alpha_{lmn\mathbf{k}})^{*}</math>, whereas the {{TAG|PROOUT}} file describes <math>P^\alpha_{lmn\mathbf{k}}</math>.
*The arrangement of the output is very different in both files.


== Format ==
== Format ==
Line 34: Line 34:
*line 2: Number of kpoints, bands and ions
*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 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 4: The Fermi weights for each k point (inner loop) and band (outer loop)
*line 5 <math>-</math> ...: Real and imaginary part of <math>P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}</math> for every lm-quantum number (inner loop), band, ion per type, kpoint and ion-type (outer loop)
*line 5 <math>-</math> ...: Real and imaginary part of <math>P^{\text{SOFT},\alpha}_{lmn\mathbf{k}}</math> for every <math>lm</math>-quantum number (inner loop), band, ion per type, k point and ion type (outer loop).
*below : augmentation part
*below : augmentation part
*last line: real part of <math>P^{\text{AUG},\alpha}_{lmn\mathbf{k}}</math> for every lm-quantum number (inner loop), ion per type, ion-type, band and k point (outer loop)
*last line: real part of <math>P^{\text{AUG},\alpha}_{lmn\mathbf{k}}</math> for every <math>lm</math>-quantum number (inner loop), ion per type, ion type, band and k point (outer loop).
 
{{NB|warning|For VASP version <{{=}} 6.2.1, {{FILE|PROOUT}} is not correctly written when {{TAG|LNONCOLLINEAR}} {{=}} True. }}
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 }}
== Related Tags and Sections ==
{{TAG|LORBIT}}, {{FILE|LOCPROJ}}, {{FILE|PROJCAR}}, {{FILE|PROCAR}}


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[[Category:Files]][[Category:Output Files]]
[[Category:Files]][[Category:Output Files]]

Latest revision as of 15:02, 17 August 2022

This file is written if LORBIT=5 and the RWIGS tag is set in the INCAR file. It contains the projection of the Kohn-Sham orbitals onto a localized orbitals basis which can be written as

Here, the two terms on the right-hand side are called soft and augmentation part, respectively, and is the overlap matrix,

The radial and the angular part of are described by a linear combination of spherical bessel functions and by spherical harmonics , respectively:

The spherical bessel functions are parametrized to be non-zero within a radius determined by RWIGS. In addition, it so happens that has a similar form as which simplifies the computations above.

The PROOUT file contains similar information as the PROCAR file but the following differences exist:

  • The PROOUT file writes the real and imaginary parts of , and the real part of the augmentation part .
  • The PROCAR file contains the information of the squared projection, , whereas the PROOUT file contains .
  • The arrangement of the output is very different in both files.

This information makes it possible to construct, e.g., partial DOS projected onto bonding and anti-bonding molecular orbitals and the so-called crystal-orbital-overlap-population (COOP) function. Depending on the application, users might find it more practical to use the information contained in the PROJCAR and LOCPROJ files. These are controlled by the LOCPROJ tag.

For spin-polarized calculations with ISPIN=2 and noncollinear calculations with LNONCOLLINEAR=.TRUE., PROOUT.1 and PROOUT.2 are written, referring to the Kohn-Sham orbitals' two spin components.

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 k point (inner loop) and band (outer loop)
  • line 5 ...: Real and imaginary part of for every -quantum number (inner loop), band, ion per type, k point and ion type (outer loop).
  • below : augmentation part
  • last line: real part of for every -quantum number (inner loop), ion per type, ion type, band and k point (outer loop).
Warning: For VASP version <= 6.2.1, PROOUT is not correctly written when LNONCOLLINEAR = True.

Related Tags and Sections

LORBIT, LOCPROJ, PROJCAR, PROCAR