Kamal,<br><br>The scf will try to optimize the total energy. Once the energy is optimized, the magnetic moment should stop oscillating.<br><br>Each
step the program prints this line: "estimated scf accuracy: XXXXX". If
XXXXX is becoming smaller over time, the calculation is converging. If
not, then you can try other beta values, as discussed here: <a href="http://www.quantum-espresso.org/user_guide/node64.html#SECTION000137020000000000000" target="_blank">http://www.quantum-espresso.org/user_guide/node64.html#SECTION000137020000000000000</a><br>
<br>Just looking at the magnetization before the system gets self-consistent is pointless, since all kind of values will show up.<br><br>A
little idea that might help: be sure that you have enough kpoints.
5x5x5 can be too few for many purposes. I'd give it a try with, say,
11x11x11 to see if the final magnetization (after the scf is concluded)
changes.<br>
<br><br>Best regards, <br><br clear="all">Giovani M. Faccin<br>CPPP / UFMS - Brazil<br clear="all"><br>
<br><br><div class="gmail_quote">2012/3/2 <span dir="ltr"><<a href="mailto:ksaha@physics.udel.edu">ksaha@physics.udel.edu</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Users,<br>
<br>
I am running scf-iterations of a ferrimagnetic yttrium iron garnet (bcc<br>
primitive cell with 80 atoms) system and find that the convergence of<br>
magnetic moment is very slow. Can you any suggest me how to accelerate the<br>
overall convergence? Please see the last a few steps of magmom of the<br>
100-scf steps:<br>
<br>
total magnetization = 78.61 Bohr mag/cell<br>
total magnetization = 78.79 Bohr mag/cell<br>
total magnetization = 78.78 Bohr mag/cell<br>
total magnetization = 78.91 Bohr mag/cell<br>
total magnetization = 79.25 Bohr mag/cell<br>
total magnetization = 79.17 Bohr mag/cell<br>
total magnetization = 79.22 Bohr mag/cell<br>
total magnetization = 79.06 Bohr mag/cell<br>
total magnetization = 79.08 Bohr mag/cell<br>
total magnetization = 79.10 Bohr mag/cell<br>
total magnetization = 79.12 Bohr mag/cell<br>
total magnetization = 79.09 Bohr mag/cell<br>
total magnetization = 79.15 Bohr mag/cell<br>
total magnetization = 79.23 Bohr mag/cell<br>
total magnetization = 79.17 Bohr mag/cell<br>
total magnetization = 79.47 Bohr mag/cell<br>
total magnetization = 79.45 Bohr mag/cell<br>
total magnetization = 79.15 Bohr mag/cell<br>
total magnetization = 81.33 Bohr mag/cell<br>
total magnetization = 82.16 Bohr mag/cell<br>
total magnetization = 82.24 Bohr mag/cell<br>
total magnetization = 82.32 Bohr mag/cell<br>
total magnetization = 82.53 Bohr mag/cell<br>
total magnetization = 84.89 Bohr mag/cell<br>
total magnetization = 82.93 Bohr mag/cell<br>
total magnetization = 78.05 Bohr mag/cell<br>
total magnetization = 84.82 Bohr mag/cell<br>
total magnetization = 84.32 Bohr mag/cell<br>
total magnetization = 84.69 Bohr mag/cell<br>
total magnetization = 85.38 Bohr mag/cell<br>
total magnetization = 87.34 Bohr mag/cell<br>
<br>
Also, here is the part of the script which you may want to look at:<br>
<br>
&system<br>
ibrav = 3,<br>
celldm(1) = 23.24362966, ! = a, in Bohr<br>
nat= 80,<br>
ntyp= 3,<br>
nspin=2,<br>
starting_magnetization(1)=0.0,<br>
starting_magnetization(2)=2.60,<br>
starting_magnetization(3)=0.0,<br>
occupations='smearing',<br>
smearing='mp',<br>
degauss=0.02,<br>
ecutwfc =30,<br>
ecutrho =240<br>
/<br>
&electrons<br>
electron_maxstep = 400,<br>
diagonalization='david',<br>
conv_thr = 1.0e-6,<br>
mixing_beta = 0.05,<br>
!mixing_ndim = 6<br>
mixing_ndim = 10<br>
/<br>
ATOMIC_SPECIES<br>
Y 88.90585 Y.pbe-nsp-van.UPF<br>
Fe 55.84500 Fe.pbe-sp-van_mit.UPF<br>
O 15.99940 O.pbe-van_ak.UPF<br>
.<br>
.<br>
.<br>
K_POINTS automatic<br>
5 5 5 1 1 1<br>
<br>
Many thanks for your comments and suggestions,<br>
<br>
Regards,<br>
Kamal<br>
<br>
==========================================================<br>
Kamal K. Saha<br>
Department of Physics and Astronomy<br>
University of Delaware<br>
Newark, DE 19716-2570<br>
Phone: <a href="tel:%28302%29%20831-8519" value="+13028318519">(302) 831-8519</a>, Fax: <a href="tel:%28302%29%20831-1637" value="+13028311637">(302) 831-1637</a><br>
<br>
<a href="http://web.physics.udel.edu/about/directory/postdoc/kamal-k-saha" target="_blank">http://web.physics.udel.edu/about/directory/postdoc/kamal-k-saha</a><br>
==========================================================<br>
<br>
<br>
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</blockquote></div><br>