PROCAR entries
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PROCAR entries
Hi, I have question regarding PROCAR. What exactly are the projections? Are those the projections with the pseudo partial waves, the partial waves, or the plane wave pseudo wave function? How do they relate to equation 2 in PRB 59,1758 (1999)?
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Re: PROCAR entries
In the first block in PROCAR partial occupancies of 9 orbitals of the atom are written,
one line for each atom. The last line 'tot' gives the sum over the atoms.
The second block of data gives for each atom the real part of the phase factor (1st line)
and the imaginary part of the phase factor (2nd line).
Projected is AE wave-function.
one line for each atom. The last line 'tot' gives the sum over the atoms.
The second block of data gives for each atom the real part of the phase factor (1st line)
and the imaginary part of the phase factor (2nd line).
Projected is AE wave-function.