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Format:

$1^{\rm st}$ line:
PROOUT
$2^{\rm nd}$ line:
number of kpoints, bands and ions
$3^{\rm rd}$ line:
twice the number of types followed by the number of ions for each type
$4^{\rm th}$ line:
the Fermi weights for each kpoint (inner loop) and band (outer loop)
line 5 - ...:
real and imaginary part of the projection $P_{Nlmn {\bf k}}$ 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