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PROOUT

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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 ( ).

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 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}).


Contents