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
Sent from Windows Mail
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:
Generated using Vanderbilt code, version 7 3 4
Author: unknownGeneration date:435
Automatically converted from original format
0The Pseudo was generated with a Non-Relativistic Calculation
1.000E+00Local Potential cutoff radius
nl pn l occ RcutRcut US E pseu
2S 2 0 2.00 10.000 1.100 -1.00978244769
2P 2 1 2.00 10.000 1.100 -0.38870429969
0 Version Number
CElement
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBEPBE Exchange-Correlation functional
4.000 Z valence
-10.72515811861 Total energy
0.000 0.000 Suggested cutoff for wfc and rho
1 Max angular momentum component
721 Number of points in mesh
24 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 2.00
On Fri, Oct 17, 2014 at 11:04 AM, 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.
Atom # 2: total charge = 3.7891, s, p, d, f = 0.9298 2.8593 0.
Atom # 3: total charge = 5.2572, s, p, d, f = 1.3342 3.9230 0.
Atom # 4: total charge = 3.7551, s, p, d, f = 0.8776 2.8776 0.
Atom # 5: total charge = 3.9309, s, p, d, f = 0.8966 3.0342 0.
Atom # 6: total charge = 3.6735, s, p, d, f = 0.8623 2.8112 0.
Atom # 7: total charge = 5.4134, s, p, d, f = 1.2207 4.1927 0.
Atom # 8: total charge = 0.6575, s, p, d, f = 0.6575 0. 0.
Atom # 9: total charge = 0.6583, s, p, d, f = 0.6583 0. 0.
Atom # 10: total charge = 5.2284, s, p, d, f = 1.3715 3.8570 0.
Atom # 11: total charge = 3.8796, s, p, d, f = 0.9485 2.9311 0.
Atom # 12: total charge = 4.7730, s, p, d, f = 1.1758 3.5972 0.
Atom # 13: total charge = 7.0943, s, p, d, f = 1.8605 5.2338 0.
Atom # 14: total charge = 5.7094, s, p, d, f = 1.6089 4.1005 0.
Atom # 15: total charge = 5.7361, s, p, d, f = 1.6353 4.1008 0.
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.
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