[Pw_forum] Magnetic moment values
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Jan 7 11:31:03 CET 2015
On Thu, 2015-01-01 at 21:47 +0000, Youssef Aharbil wrote:
> 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?
because they are computed in a different way
Paolo
> 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
>
>
>
>
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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