[Pw_forum] (no subject)

[khadije.khalili at gmail.com]

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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