PROOUT

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Revision as of 10:26, 23 November 2021 by Miranda.henrique (talk | contribs)

This file contains the projection of the wavefunctions onto

with the two terms on the right-hand side being called soft and augmentation part respectively and S the overlap matrix

The angular part of the functions is described by spherical harmonics and the radial part by a linear combination of spherical bessel functions parametrized to be non-zero within a radius determined by RWIGS.

it so happens that the functions have a similar structure to which simplifies the computations above.

Available from VASP version 3.2 and upwards.

The PROOUT file is only written out if the LORBIT=5 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 and the real part of the augmentation part .
  • The PROCAR file contains the information on the square, , whereas the PROOUT file describes .
  • 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 for every lm-quantum number (inner loop), band, ion per type, kpoint and ion-type (outer loop)
  • below : augmentation part
  • last line: real part of 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