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- line:
- PROOUT
- line:
- number of kpoints, bands and ions
- line:
- twice the number of types followed by the number of ions for each type
- line:
- 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
- and finally:
- 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 DOSs
projected onto bonding and anti-bonding molecular orbitals or the so-called coop ( crystal overlap population function).
Georg Kresse
2007-03-01