<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>Most probably your smearing parameter is too large or you need to break symmetry somehow. What you can do is to perform two calculations with occupations="from_input" and fix the occupations corresponding to a magnetic solution and a non-magnetic solution. Then compare the total energies.<div><br></div><div>HTH</div><div><br></div><div><br></div><div>GS</div><div><br><div><div>Il giorno 13/gen/2011, alle ore 04.37, Fen Hong ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all,<br>I was trying to calculate Au atom with spin-polarized by norm-conserving scalar relativistic pseudopotential.<br>The Au configuration is 5d106s1.<br>I thought it would give the result 1, while what I got is " <br>
total magnetization = 0.00 Bohr mag/cell<br> absolute magnetization = 0.00 Bohr mag/cell<br>" Could anyone give me some tips about this or I misunderstand something. Thank you very much.<br>
the Input <br>&CONTROL<br> calculation = "relax",<br> prefix = "Au-30"<br> nstep = 500,<br> pseudo_dir = "/home/Au",<br> outdir = "/scr/",<br>/<br>
&SYSTEM<br> ibrav = 4,<br> celldm(1) = 33.123112,<br> celldm(3) = 1.42628937,<br> nat = 1,<br> ntyp = 1,<br> ecutwfc = 30.0D0,<br>
nspin = 2,<br> starting_magnetization(1) = 0.2,<br> occupations = "smearing",<br> degauss = 0.05,<br>/<br>&ELECTRONS<br> conv_thr = 1.0D-8,<br> mixing_beta = 0.3D0,<br>
electron_maxstep = 400,<br>/<br>&IONS<br> ds = 1.D-8,<br>/<br>ATOMIC_SPECIES<br>Au 196.96655 Au-wc.UPF<br>ATOMIC_POSITIONS { angstrom }<br>Au 3.755923000 7.951333000 7.475759000<br>
K_POINTS {gamma}<br><br>Best wishes,<br>Gao Min<br>Japan<br>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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