<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">I have proceeded with the supercell which is giving correct DOS. Here is the value of total magnetizatin from the scf.out file without relaxation.<br><br>! total energy = -1494.09037638 Ry<br> Harris-Foulkes estimate = -1494.09037639 Ry<br> estimated scf accuracy < 6.7E-09 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = 257.19918198 Ry<br> hartree contribution = 202.08158140 Ry<br> xc
contribution = -548.49776710 Ry<br> ewald contribution = -1404.85946098 Ry<br> smearing contrib. (-TS) = -0.01391169 Ry<br><br> total magnetization = 1.02 Bohr mag/cell<br> absolute magnetization = 1.12 Bohr mag/cell<br><br> convergence has been achieved in 17 iterations<br>------------------------------------------------------------------------<br>Here is the portion of the file *.pdos.out without relaxation<br><br> Atom # 1: total charge = 14.3653, s = 2.4622, p = 6.8403, d =
5.0628,<br> spin up = 7.7466, s = 1.2349, p = 3.4229, d = 3.0889,<br> spin down = 6.6187, s = 1.2274, p = 3.4174, d = 1.9739,<br> polarization = 1.1279, s = 0.0075, p = 0.0054, d = 1.1150,<br> Atom # 2: total charge = 2.9244, s = 0.8587, p = 2.0656, d = 0.0000,<br> spin up = 1.4798, s = 0.4351, p = 1.0446, d =
0.0000,<br> spin down = 1.4446, s = 0.4236, p = 1.0210, d = 0.0000,<br> polarization = 0.0352, s = 0.0115, p = 0.0236, d = 0.0000,<br> Atom # 3: total charge = 2.9244, s = 0.8587, p = 2.0656, d = 0.0000,<br> spin up = 1.4798, s = 0.4351, p = 1.0446, d = 0.0000,<br> spin down = 1.4446, s = 0.4236, p = 1.0210, d =
0.0000,<br> polarization = 0.0352, s = 0.0115, p = 0.0236, d = 0.0000,<br>-----------------------------------------------------------------------------------------------------------------<br>As you can see atom number 1(this is the impurity) is showing a local magnetic moment. Now, below i add portions of the same two files from with relaxation calculations.<br>! total energy = -1494.15610974 Ry<br> Harris-Foulkes estimate = -1494.15610974 Ry<br> estimated scf accuracy < 1.9E-10 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron
contribution = 270.52901167 Ry<br> hartree contribution = 195.52169853 Ry<br> xc contribution = -548.43270406 Ry<br> ewald contribution = -1411.76028316 Ry<br> smearing contrib. (-TS) = -0.01383273 Ry<br><br> total magnetization = 1.13 Bohr mag/cell<br> absolute magnetization = 1.26 Bohr mag/cell<br><br> convergence has been achieved in 9 iterations<br><br><br>------------------------------------------------------------------------------------------------------------<br>Atom #
1: total charge = 19.3947, s = 2.5253, p = 7.6414, d = 9.2280,<br> spin up = 9.7222, s = 1.2688, p = 3.8289, d = 4.6245,<br> spin down = 9.6725, s = 1.2566, p = 3.8125, d = 4.6035,<br> polarization = 0.0496, s = 0.0122, p = 0.0164, d = 0.0210,<br> Atom # 2: total charge = 3.0599, s = 0.9045, p = 2.1555, d = 0.0000,<br> spin
up = 1.5315, s = 0.4527, p = 1.0787, d = 0.0000,<br> spin down = 1.5285, s = 0.4517, p = 1.0767, d = 0.0000,<br> polarization = 0.0030, s = 0.0010, p = 0.0020, d = 0.0000,<br> Atom # 3: total charge = 3.0599, s = 0.9045, p = 2.1555, d = 0.0000,<br> spin up = 1.5315, s = 0.4527, p = 1.0787, d = 0.0000,<br> spin
down = 1.5285, s = 0.4517, p = 1.0767, d = 0.0000,<br> polarization = 0.0030, s = 0.0010, p = 0.0020, d = 0.0000,<br>----------------------------------------------------------------------------------------------------------------------<br>Here as you can see the total magnetization increases but the atom number 1 (impurity) is showing zero local magnetic moment.<br>I hope i made the problem more clear this time.<br><br>Regards<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div class="plainMail"><br>Message: 2<br>Date: Mon, 5 Jul 2010 10:42:34 +0200<br>From: Gabriele Sclauzero <<a ymailto="mailto:sclauzer@sissa.it" href="/mc/compose?to=sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] Total magnetization
and local magnetic moment<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:422DE4FD-F788-4D7E-87B0-9975E478EA02@sissa.it" href="/mc/compose?to=422DE4FD-F788-4D7E-87B0-9975E478EA02@sissa.it">422DE4FD-F788-4D7E-87B0-9975E478EA02@sissa.it</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br><br>So, have you managed to converge the DOS first?<br><br>Again, if don't post some specific information about your system, as the input files, part of the output files and a sketch of your procedure, it's almost impossible to localize the problem.<br><br>GS<br><br><br>Il giorno 04/lug/2010, alle ore 23.09, Padmaja Patnaik ha scritto:<br><br>> Dear all<br>> <br>> I am getting some surprising results. I am calculating for a semiconductor doped with a transition metal ( using single impurity atom in a super cell). The total
magnetization value obtained is more than one and so also the local moment on the impurity atom. But when i performed calculations with relaxation, the total magnetic moment increases but the local moment goes to almost zero value, which is very surprising. I expect the local magnetic moment to be almost of the same value as the total. I have also checked other atoms in the super cell, all are showing zero local moments but still the total magnetic moment is increased after relaxation. Let me mention here I am taking the total magnetic moment from the scf.out file and local moments from pdos.out file.<br>> <br>> <br>> Please suggest me how to interpret this result? As per my understanding if a sample is showing ferromagnetic results after adding some impurity then it should be reflected on the local magnetic moment of the impurity atom too. In my results, this is the case before relaxation but not after relaxation, which is quite
surprising.<br>> <br>> Regards<br>> Padmaja Patnaik<br>> Research Scholar<br>> Dept of Physics<br>> IIT Bombay<br>> Mumbai, India<br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>? Gabriele Sclauzero, EPFL SB ITP CSEA<br> PH H2 462, Station 3, CH-1015 Lausanne<br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.htm</a> <br>-------------- next part --------------<br>A
non-text attachment was scrubbed...<br>Name: smime.p7s<br>Type: application/pkcs7-signature<br>Size: 1753 bytes<br>Desc: not available<br>Url : <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.bin" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100705/746ffbe9/attachment-0001.bin</a> <br><br>------------------------------<br><br>Message: 3<br>Date: Mon, 5 Jul 2010 08:55:21 +0000<br>From: Masoud Nahali <<a ymailto="mailto:masoudnahali@live.com" href="/mc/compose?to=masoudnahali@live.com">masoudnahali@live.com</a>><br>Subject: [Pw_forum] graphite surface optimizing problem<br>To: Quantum Espresso <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:COL114-W147F6600F7FBD86C92902DA1B10@phx.gbl"
href="/mc/compose?to=COL114-W147F6600F7FBD86C92902DA1B10@phx.gbl">COL114-W147F6600F7FBD86C92902DA1B10@phx.gbl</a>><br>Content-Type: text/plain; charset="windows-1256"<br><br><br>Dear Quantum Espresso users<br><br>I optimized the graphite bulk and<br>the layers were completely flat. But when I try to "relax" the graphite<br>surface (slab 2*2 with 3 monolayer) with 10 angstrom vacuum the layers<br>become extremely ripple!!! I can not find the problem. Your help would<br>be a great gift.<br><br>input file:<br><br>&CONTROL<br> calculation = "relax",<br> pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",<br> outdir = "/home/koa/tmp",<br> etot_conv_thr= 1.0D-4,<br> forc_conv_thr= 1.0D-3,<br> nstep=150,<br> /<br>&SYSTEM<br> ibrav = 4,<br> a = 4.9318,<br> b
= 4.9318,<br> c = 16.7029,<br> cosab = -0.5,<br> cosac = 1.0,<br> cosbc = 1.0,<br> nat = 24,<br> ntyp = 1,<br> ecutwfc = 40.D0,<br> ecutrho = 400.D0,<br> occupations = 'smearing'<br> smearing ='mp', <br> degauss = 0.01,<br> nspin = 2,<br> starting_magnetization(1)= 1.0,<br> /<br>&ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta = 0.7D0,<br> diagonalization = "david",<br>/<br>&IONS<br> ion_dynamics="bfgs"<br>/<br>ATOMIC_SPECIES<br>C 12.0107 C.star1s-pbe-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 0.000000 0.000000 0.000000<br>C 2.465900
0.000000 0.000000<br>C -1.232950 2.135532 0.000000<br>C 1.232950 2.135532 0.000000<br>C 0.000000 1.423688 0.000000<br>C -1.232950 3.559220 0.000000<br>C 2.465900 1.423688 0.000000<br>C 1.232950 3.559220 0.000000<br>C 0.000000 0.000000 3.351450<br>C 2.465900 0.000000 3.351450<br>C -1.232950 2.135532 3.351450<br>C 1.232950 2.135532 3.351450<br>C 1.232950 0.711844 3.351450<br>C 0.000000 2.847376 3.351450<br>C 3.698850 0.711844 3.351450<br>C
2.465900 2.847376 3.351450<br>C 0.000000 0.000000 6.702900<br>C 2.465900 0.000000 6.702900<br>C -1.232950 2.135532 6.702900<br>C 1.232950 2.135532 6.702900<br>C 0.000000 1.423688 6.702900<br>C -1.232950 3.559220 6.702900<br>C 2.465900 1.423688 6.702900<br>C 1.232950 3.559220 6.702900<br>K_POINTS {automatic}<br>4 4 1 1 1 1<br><br><br>out put (optimized positions):<br><br>C 0.000000000 -0.000000000 -0.686394528<br>C 2.465900000 -0.003714144 -0.758610095<br>C -1.229733457 2.137389072
-0.758610095<br>C 1.229733457 2.137389072 -0.758610095<br>C 0.000000000 1.427474855 -0.213813075<br>C -1.229670488 3.557326573 -0.213813075<br>C 2.465900000 1.423688000 -0.285079086<br>C 1.229670488 3.557326573 -0.213813075<br>C -0.000000000 0.000000000 3.630366631<br>C 2.465900000 -0.014904710 3.544792504<br>C -1.220042143 2.142984355 3.544792504<br>C 1.220042143 2.142984355 3.544792504<br>C
1.220249305 0.704511250 3.106073641<br>C 0.000000000 2.847376000 3.022325711<br>C 3.711550695 0.704511250 3.106073641<br>C 2.465900000 2.862041499 3.106073641<br>C 0.000000000 0.000000000 7.468882932<br>C 2.465900000 0.008344370 7.466151214<br>C -1.240176436 2.131359815 7.466151214<br>C 1.240176436 2.131359815 7.466151214<br>C 0.000000000 1.414904155 6.963129179<br>C
-1.240557033 3.563611923 6.963129179<br>C 2.465900000 1.423688000 6.961528237<br>C 1.240557033 3.563611923 6.963129179<br><br><br><br>Many Thanks<br>Masoud Nahali<br>Sharif University of Technology<br> <br>_________________________________________________________________<br>Hotmail: Free, trusted and rich email service.<br><a href="https://signup.live.com/signup.aspx?id=60969" target="_blank">https://signup.live.com/signup.aspx?id=60969</a><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100705/7b5a86e2/attachment.htm"
target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100705/7b5a86e2/attachment.htm</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 37, Issue 8<br>***************************************<br></div></blockquote></td></tr></table><br>