[Pw_forum] Understanding o/p of projwfc.x

[Mousumi Upadhyay Kahaly]

Dear All,

        For Cd_2CH3COO molecule, I want to do band-by-band analysis of the
charge densities and understand the contribution of each atom in
the total charge density. For that I performed "projwfc.x" run in
PWSCF.

        I didn't understand last lines of the output file of the above
mentioned run. My questions are-
1. What is Lowdin charges?
2. What is the "Spilling Parameter"?
3. For each atom, for each 4 states s, p, d, f why only 3 numbers are given?
4. How can I get the total charge density of the system (in .xsf format) &
each atom's contribution?

         I've copied here last few lines of the projwfc output file.

                    Thanks & regards,  mousumi.
===========================================================================

Lowdin Charges:

     Atom #   1: total charge =   6.5387, s, p, d, f =   1.7168  4.8219 
0.0000
     Atom #   2: total charge =   6.5397, s, p, d, f =   1.7169  4.8227 
0.0000
     Atom #   3: total charge =   3.4229, s, p, d, f =   0.8756  2.5472 
0.0000
     Atom #   4: total charge =   4.5180, s, p, d, f =   1.0568  3.4613 
0.0000
     Atom #   5: total charge =   0.7671, s, p, d, f =   0.7671  0.0000 
0.0000
     Atom #   6: total charge =   0.7607, s, p, d, f =   0.7607  0.0000 
0.0000
     Atom #   7: total charge =   0.7682, s, p, d, f =   0.7682  0.0000 
0.0000
     Atom #   8: total charge =  10.6229, s, p, d, f =   0.6518  0.0000 
9.9711
     Atom #   9: total charge =   3.4228, s, p, d, f =   0.8756  2.5473 
0.0000
     Atom #  10: total charge =   6.5387, s, p, d, f =   1.7169  4.8218 
0.0000
     Atom #  11: total charge =   6.5396, s, p, d, f =   1.7168  4.8228 
0.0000
     Atom #  12: total charge =   4.5181, s, p, d, f =   1.0568  3.4613 
0.0000
     Atom #  13: total charge =   0.7679, s, p, d, f =   0.7679  0.0000 
0.0000
     Atom #  14: total charge =   0.7608, s, p, d, f =   0.7608  0.0000 
0.0000
     Atom #  15: total charge =   0.7674, s, p, d, f =   0.7674  0.0000 
0.0000
     Spilling Parameter:   0.0129
===========================================================================