[Pw_forum] (no subject)

[Filipe Camargo Dalmatti Alves Lima]

This value is comparable to the number of electrons your pseudopotential
has in the valence region.

You might look inside of that pseudopotentials your are using to figure out
the number of electrons.

for example, the carbon pseudopotential (C.pbe-van_ak.UPF):

Since the Z valence is 4, which means the Lowdin charges would show
something around 4.

Regards,

Filipe

I'm attaching below a Head example of a pseudopotential:

<PP_INFO>
Generated using Vanderbilt code, version   7  3  4
Author: unknown    Generation date:    4    3    5
Automatically converted from original format
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00     10.00000000000      1.10000000000     -1.00978244769
2P  2  1  2.00     10.00000000000      1.10000000000     -0.38870429969
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  C                    Element
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    4.00000000000      Z valence
  -10.72515811861      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
  721                  Number of points in mesh
    2    4             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  2.00
</PP_HEADER>





On Fri, Oct 17, 2014 at 11:04 AM, <khadije.khalili at gmail.com> wrote:

>  Dear All,
>
> I used projwfc.x to produce PDOS and lowdin charges but all of total
> charges are positive as below.
> I don’t know if my output is correct or I should do another calculations
> to reach the final output.  Based on my knowledge sum of the charges of all
> atoms have to be equal to zero.
>
> Any suggestion is really appreciated.
> Best,
> Raha
>
> Lowdin Charges:
>
>
>
>      Atom #   1: total charge =   5.2613, s, p, d, f =   1.3179  3.9435
> 0.0000
>
>      Atom #   2: total charge =   3.7891, s, p, d, f =   0.9298  2.8593
> 0.0000
>
>      Atom #   3: total charge =   5.2572, s, p, d, f =   1.3342  3.9230
> 0.0000
>
>      Atom #   4: total charge =   3.7551, s, p, d, f =   0.8776  2.8776
> 0.0000
>
>      Atom #   5: total charge =   3.9309, s, p, d, f =   0.8966  3.0342
> 0.0000
>
>      Atom #   6: total charge =   3.6735, s, p, d, f =   0.8623  2.8112
> 0.0000
>
>      Atom #   7: total charge =   5.4134, s, p, d, f =   1.2207  4.1927
> 0.0000
>
>      Atom #   8: total charge =   0.6575, s, p, d, f =   0.6575  0.0000
> 0.0000
>
>      Atom #   9: total charge =   0.6583, s, p, d, f =   0.6583  0.0000
> 0.0000
>
>      Atom #  10: total charge =   5.2284, s, p, d, f =   1.3715  3.8570
> 0.0000
>
>      Atom #  11: total charge =   3.8796, s, p, d, f =   0.9485  2.9311
> 0.0000
>
>      Atom #  12: total charge =   4.7730, s, p, d, f =   1.1758  3.5972
> 0.0000
>
>      Atom #  13: total charge =   7.0943, s, p, d, f =   1.8605  5.2338
> 0.0000
>
>      Atom #  14: total charge =   5.7094, s, p, d, f =   1.6089  4.1005
> 0.0000
>
>      Atom #  15: total charge =   5.7361, s, p, d, f =   1.6353  4.1008
> 0.0000
>
>      Atom #  16: total charge =  11.1441, s, p, d, f =   1.0202  0.5294
> 9.5945
>
>      Atom #  17: total charge =  11.1219, s, p, d, f =   1.0086  0.5286
> 9.5847
>
>      Spilling Parameter:   0.0104
>
> Khadije Khalili
> PhD student of Solid State Physics
> University of Mazandaan
> Babolsar, Iran
>
> Sent from Windows Mail
>
>
>
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>



-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 97408-2755 (Vivo)
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