<div class="gmail_quote">On Fri, Nov 16, 2012 at 10:02 AM,  <span dir="ltr"><<a href="mailto:yukihiro_okuno@fujifilm.co.jp" target="_blank">yukihiro_okuno@fujifilm.co.jp</a>></span> wrote:<br><div><br></div><div>Hi Okuno,</div>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><p><br>
 &system<br>
    ibrav=4<br>
    celldm(1)=20.0<br>
    celldm(3)=3.93844842285<br>
    nat=64<br>
    ntyp=4<br>
    nbnd=320<br>
    ecutwfc =50.0<br>
    ecutrho = 500.0<br>
    nspin = 2<br>
    starting_magnetization(1) = 0.0<br>
    starting_magnetization(2) = 3.0<br>
    starting_magnetization(3) = -3.0<br></p></div></blockquote><div>any reasonable guess with -1 < starting_magnetization(type of atom) < 1</div><div>and further checking with a range of values (with +/- magnetization) would be much better to explore the different configurations.</div>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><p>
    starting_magnetization(4) = 0.0<br>
    degauss=0.01<br>
    lda_plus_u = .TRUE.<br>
    occupations='smearing'<br>
    smearing='gauss'<br>
    degauss=0.05<br>
    Hubbard_U(2) = 5.0 <br>
    Hubbard_U(3) = 5.0<br>
 /<br>
 &electrons<br>
    conv_thr = 1e-7,<br>
    mixing_mode = 'plain'<br>
    mixing_beta=0.1,<br>
 /<br>
<br>
Sincerely,<br>
<br>
Yukihiro Okuno.</p></div></blockquote><div><br></div><div>Good Luck !!</div><div><br></div><div> Sonu Kumar</div><div> Phd Student, Physics Department</div><div> Indian Institute of Technology, Delhi-110016, India</div><div>

 mail: <a href="mailto:1009ukumar@gmail.com" target="_blank">1009ukumar@gmail.com</a> </div><div> web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

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