[Pw_forum] Magnetic moment values

Youssef Aharbil aharbil at gmail.com
Thu Jan 1 22:47:51 CET 2015


Dear Quantum espresso users,

Latest version of QE print the magnetic moment per SCF cycle, I think it's
good think.

but when comparing the values of magnetic moments printed by the last SCF
cycle from pw.x and the polarization form projwfc.x , I realized that's :

1-The values different seriously between one another
2-The sum of the magnetics moments from projwfc.x agree with the total
magnetization moment.
3-The sum of the magnetics moments from pw.x don't agree with the total
magnetization moment.

Can someone explain me Why?

Below the outputs

Projwfc.x

Lowdin Charges:

     Atom #   1: total charge =  13.3560, s =  2.3377, p =  7.0615, d =
3.9568,
                 spin up      =   6.6471, s =  1.1698,
                 spin up      =   6.6471, p =  3.5293, pz=  1.1764, px=
1.1764, py=  1.1764,
                 spin up      =   6.6471, d =  1.9480, dz2=  0.4120, dxz=
0.3747, dyz=  0.3747, dx2-y2=  0.4120, dxy=  0.3747,
                 spin down    =   6.7089, s =  1.1679,
                 spin down    =   6.7089, p =  3.5322, pz=  1.1774, px=
1.1774, py=  1.1774,
                 spin down    =   6.7089, d =  2.0087, dz2=  0.3995, dxz=
0.4032, dyz=  0.4032, dx2-y2=  0.3995, dxy=  0.4032,
                 polarization =  -0.0617, s =  0.0018, p = -0.0029, d =
-0.0607,
     Atom #   2: total charge =   8.6873, s =  0.3333, p =  1.0208, d =
7.3333,
                 spin up      =   5.6434, s =  0.1712,
                 spin up      =   5.6434, p =  0.5111, pz=  0.1704, px=
0.1704, py=  0.1704,
                 spin up      =   5.6434, d =  4.9611, dz2=  0.9929, dxz=
0.9918, dyz=  0.9918, dx2-y2=  0.9929, dxy=  0.9918,
                 spin down    =   3.0439, s =  0.1621,
                 spin down    =   3.0439, p =  0.5097, pz=  0.1699, px=
0.1699, py=  0.1699,
                 spin down    =   3.0439, d =  2.3722, dz2=  0.1424, dxz=
0.6958, dyz=  0.6958, dx2-y2=  0.1424, dxy=  0.6958,
                 polarization =   2.5995, s =  0.0091, p =  0.0014, d =
2.5890,
     Atom #   3: total charge =   8.3142, s =  1.9641, p =  6.3501, d =
0.0000,
                 spin up      =   4.1549, s =  0.9809,
                 spin up      =   4.1549, p =  3.1740, pz=  1.0580, px=
1.0580, py=  1.0580,
                 spin up      =   4.1549, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   4.1593, s =  0.9832,
                 spin down    =   4.1593, p =  3.1761, pz=  1.0587, px=
1.0587, py=  1.0587,
                 spin down    =   4.1593, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =  -0.0044, s = -0.0023, p = -0.0021, d =
0.0000,
     Atom #   4: total charge =   8.5059, s =  2.0182, p =  6.4877, d =
0.0000,
                 spin up      =   4.2496, s =  1.0078,
                 spin up      =   4.2496, p =  3.2418, pz=  1.0806, px=
1.0806, py=  1.0806,
                 spin up      =   4.2496, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   4.2563, s =  1.0104,
                 spin down    =   4.2563, p =  3.2459, pz=  1.0820, px=
1.0820, py=  1.0820,
                 spin down    =   4.2563, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =  -0.0067, s = -0.0026, p = -0.0041, d =
0.0000,
     Atom #   5: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8518, px=
0.8082, py=  0.8518,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.8326, px=
0.7766, py=  0.8326,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Atom #   6: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8518, px=
0.8082, py=  0.8518,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.8326, px=
0.7766, py=  0.8326,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Atom #   7: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8518, px=
0.8518, py=  0.8082,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.8326, px=
0.8326, py=  0.7766,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Atom #   8: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8518, px=
0.8518, py=  0.8082,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.8326, px=
0.8326, py=  0.7766,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Atom #   9: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8082, px=
0.8518, py=  0.8518,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.7766, px=
0.8326, py=  0.8326,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Atom #  10: total charge =   6.6051, s =  1.6515, p =  4.9537, d =
0.0000,
                 spin up      =   3.3426, s =  0.8307,
                 spin up      =   3.3426, p =  2.5118, pz=  0.8082, px=
0.8518, py=  0.8518,
                 spin up      =   3.3426, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   3.2625, s =  0.8207,
                 spin down    =   3.2625, p =  2.4418, pz=  0.7766, px=
0.8326, py=  0.8326,
                 spin down    =   3.2625, d =  0.0000, dz2=  0.0000, dxz=
0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
                 polarization =   0.0800, s =  0.0100, p =  0.0700, d =
0.0000,
     Spilling Parameter:   0.0064





>From pw.x

total magnetization       =     3.00 Bohr mag/cell
     absolute magnetization    =     3.18 Bohr mag/cell

     iteration # 13     ecut=    47.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.77E-11,  avg # of iterations =  3.1

     negative rho (up, down):  2.380E-05 2.199E-05

     Magnetic moment per site:
     atom:    1    charge:    8.2883    magn:   -0.0139    constr:    0.0000
     atom:    2    charge:    6.6118    magn:    2.5332    constr:    0.0000
     atom:    3    charge:    6.8753    magn:   -0.0027    constr:    0.0000
     atom:    4    charge:    7.6743    magn:   -0.0029    constr:    0.0000
     atom:    5    charge:    5.2873    magn:    0.0670    constr:    0.0000
     atom:    6    charge:    5.2873    magn:    0.0670    constr:    0.0000
     atom:    7    charge:    5.2873    magn:    0.0670    constr:    0.0000
     atom:    8    charge:    5.2873    magn:    0.0670    constr:    0.0000
     atom:    9    charge:    5.2873    magn:    0.0670    constr:    0.0000
     atom:   10    charge:    5.2873    magn:    0.0670    constr:    0.0000



Thank you in advance.

Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150101/bb88fcd4/attachment.html>


More information about the users mailing list