[Pw_forum] o/p of projwfc.x

[Stefano de Gironcoli]

On Fri, 2 Dec 2005, Mousumi Upadhyay Kahaly wrote:

> 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.
this is not true.
please check messages from Paolo Giannozzi (Dec 1st)
stefano

>
>    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
> ===========================================================================
>
>
>
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