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 > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
