<div dir="rtl"><div dir="ltr">Dear All,<br></div><div dir="ltr"><br>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?<br></div></div><div class="gmail_extra"><div dir="ltr"><br><div class="gmail_quote">2015-01-01 21:47 GMT+00:00 Youssef Aharbil <span dir="ltr"><<a href="mailto:aharbil@gmail.com" target="_blank">aharbil@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 .8ex;border-left:1px #ccc solid;border-right:1px #ccc solid;padding-left:1ex;padding-right:1ex"><div dir="rtl"><div dir="ltr">Dear Quantum espresso users,<br></div><div dir="ltr"><br>Latest version of QE print the magnetic moment per SCF cycle, I think it's good think.<br><br></div><div dir="ltr">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 :<br><br>1-The values different seriously between one another<br></div><div dir="ltr">2-The sum of the magnetics moments from projwfc.x agree with the total magnetization moment.<br>3-The sum of the magnetics moments from pw.x don't agree with the total magnetization moment.<br><br></div><div dir="ltr">Can someone explain me Why?<br><br></div><div dir="ltr">Below the outputs<br></div><div dir="ltr"><br>Projwfc.x<br><br>Lowdin Charges: <br><br> Atom # 1: total charge = 13.3560, s = 2.3377, p = 7.0615, d = 3.9568, <br> spin up = 6.6471, s = 1.1698, <br> spin up = 6.6471, p = 3.5293, pz= 1.1764, px= 1.1764, py= 1.1764, <br> spin up = 6.6471, d = 1.9480, dz2= 0.4120, dxz= 0.3747, dyz= 0.3747, dx2-y2= 0.4120, dxy= 0.3747, <br> spin down = 6.7089, s = 1.1679, <br> spin down = 6.7089, p = 3.5322, pz= 1.1774, px= 1.1774, py= 1.1774, <br> spin down = 6.7089, d = 2.0087, dz2= 0.3995, dxz= 0.4032, dyz= 0.4032, dx2-y2= 0.3995, dxy= 0.4032, <br> polarization = -0.0617, s = 0.0018, p = -0.0029, d = -0.0607, <br> Atom # 2: total charge = 8.6873, s = 0.3333, p = 1.0208, d = 7.3333, <br> spin up = 5.6434, s = 0.1712, <br> spin up = 5.6434, p = 0.5111, pz= 0.1704, px= 0.1704, py= 0.1704, <br> spin up = 5.6434, d = 4.9611, dz2= 0.9929, dxz= 0.9918, dyz= 0.9918, dx2-y2= 0.9929, dxy= 0.9918, <br> spin down = 3.0439, s = 0.1621, <br> spin down = 3.0439, p = 0.5097, pz= 0.1699, px= 0.1699, py= 0.1699, <br> spin down = 3.0439, d = 2.3722, dz2= 0.1424, dxz= 0.6958, dyz= 0.6958, dx2-y2= 0.1424, dxy= 0.6958, <br> polarization = 2.5995, s = 0.0091, p = 0.0014, d = 2.5890, <br> Atom # 3: total charge = 8.3142, s = 1.9641, p = 6.3501, d = 0.0000, <br> spin up = 4.1549, s = 0.9809, <br> spin up = 4.1549, p = 3.1740, pz= 1.0580, px= 1.0580, py= 1.0580, <br> spin up = 4.1549, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 4.1593, s = 0.9832, <br> spin down = 4.1593, p = 3.1761, pz= 1.0587, px= 1.0587, py= 1.0587, <br> spin down = 4.1593, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = -0.0044, s = -0.0023, p = -0.0021, d = 0.0000, <br> Atom # 4: total charge = 8.5059, s = 2.0182, p = 6.4877, d = 0.0000, <br> spin up = 4.2496, s = 1.0078, <br> spin up = 4.2496, p = 3.2418, pz= 1.0806, px= 1.0806, py= 1.0806, <br> spin up = 4.2496, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 4.2563, s = 1.0104, <br> spin down = 4.2563, p = 3.2459, pz= 1.0820, px= 1.0820, py= 1.0820, <br> spin down = 4.2563, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = -0.0067, s = -0.0026, p = -0.0041, d = 0.0000, <br> Atom # 5: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8082, py= 0.8518, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.7766, py= 0.8326, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Atom # 6: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8082, py= 0.8518, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.7766, py= 0.8326, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Atom # 7: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8518, py= 0.8082, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.8326, py= 0.7766, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Atom # 8: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8518, py= 0.8082, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.8326, py= 0.7766, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Atom # 9: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8082, px= 0.8518, py= 0.8518, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.7766, px= 0.8326, py= 0.8326, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Atom # 10: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000, <br> spin up = 3.3426, s = 0.8307, <br> spin up = 3.3426, p = 2.5118, pz= 0.8082, px= 0.8518, py= 0.8518, <br> spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> spin down = 3.2625, s = 0.8207, <br> spin down = 3.2625, p = 2.4418, pz= 0.7766, px= 0.8326, py= 0.8326, <br> spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000, <br> polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000, <br> Spilling Parameter: 0.0064<br><br><br><br><br><br>From pw.x<br><br>total magnetization = 3.00 Bohr mag/cell<br> absolute magnetization = 3.18 Bohr mag/cell<br><br> iteration # 13 ecut= 47.00 Ry beta=0.50<br> Davidson diagonalization with overlap<br> ethr = 8.77E-11, avg # of iterations = 3.1<br><br> negative rho (up, down): 2.380E-05 2.199E-05<br> <br> Magnetic moment per site:<br> atom: 1 charge: 8.2883 magn: -0.0139 constr: 0.0000<br> atom: 2 charge: 6.6118 magn: 2.5332 constr: 0.0000<br> atom: 3 charge: 6.8753 magn: -0.0027 constr: 0.0000<br> atom: 4 charge: 7.6743 magn: -0.0029 constr: 0.0000<br> atom: 5 charge: 5.2873 magn: 0.0670 constr: 0.0000<br> atom: 6 charge: 5.2873 magn: 0.0670 constr: 0.0000<br> atom: 7 charge: 5.2873 magn: 0.0670 constr: 0.0000<br> atom: 8 charge: 5.2873 magn: 0.0670 constr: 0.0000<br> atom: 9 charge: 5.2873 magn: 0.0670 constr: 0.0000<br> atom: 10 charge: 5.2873 magn: 0.0670 constr: 0.0000<br><br><br><br></div><div dir="ltr">Thank you in advance.<span class="HOEnZb"><font color="#888888"><br><br><span><font color="#888888"><font color="#888888"><div dir="ltr">Youssef Aharbil<br></div><div dir="ltr">PhD<br></div><div dir="ltr">Laboratory of Physics and Chemistry of Material<br></div><div dir="ltr">Morocco</div></font></font></span><br></font></span></div><br></div>
</blockquote></div></div><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="rtl">والله ولي التوفيق<br>يوسف أحربيل<br></div></div>
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