[Pw_forum] o/p of projwfc.x

[Mousumi Upadhyay Kahaly]

Hi,

    I posted this mail two days back but didn't get any reply till now.
I want to understand the meaning of "Lowdin charges" and    "Spilling
Parameter" in the o/p of projwfc.x executable.

    How can i get the contribution of each atom in the total charge density.

                                           Best regards,   mousumi.

---------------------------- Original Message ----------------------------
Subject: Understanding o/p of projwfc.x
From:    mousumi at jncasr.ac.in
Date:    Wed, November 30, 2005 10:40 pm
To:      pw_forum at pwscf.org
--------------------------------------------------------------------------

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
===========================================================================