[Pw_forum] Lowdin charges

Mon Oct 20 20:28:16 CEST 2014

Dear Filipe,

Thank you so much for your reply. Based on the pseudopotentials, I found the sum of positive charges is +1.883 and negative charges are -2.8718 and they are not equal.

Could you kindly tell me if it can be true or not?

Best regards,

Raha

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From: Filipe Camargo Dalmatti Alves Lima
Sent: ‎Monday‎, ‎October‎ ‎20‎, ‎2014 ‎9‎:‎26‎ ‎PM
To: PWSCF Forum

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

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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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