Dear Youssef What comes from the output file of pw is the magnetization integrated in a sphere while projwfc is a Lowdin analysis projected on the atomic wave functions. The partitionning of electrons is always somewhat arbitrary which explain the difference in local charges and magnetization. The total charge and magnetization coming from projwfc should however be rather close to the true charge provided the splilling parameter is OK..
HTH Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] /[email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : [email protected] [[email protected]] de la part de Youssef Aharbil [[email protected]] Envoyé : mercredi 14 janvier 2015 14:39 À : [email protected] Objet : Re: [Pw_forum] Magnetic moment values Dear All, This is a kind reminder about my question, especially I am waiting a response from the developers of the 5.1 version, what's the main difference the between printed magnetic moment from pw.x and the polarization recollted by projwfc.x? 2015-01-01 21:47 GMT+00:00 Youssef Aharbil <[email protected]<mailto:[email protected]>>: 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 -- والله ولي التوفيق يوسف أحربيل
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
