<br><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Nov 7, 2012 at 9:33 AM, Sakhrawi Taoufek <span dir="ltr"><<a href="mailto:tsakhrawi@yahoo.com" target="_blank">tsakhrawi@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:Courier New,courier,monaco,monospace,sans-serif"><div>Dear all <br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">
i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't converge.</div></div></div></blockquote><div><br></div><div>what about the energy for the individual data points?</div><div><br></div><div>
are they converged w.r.t. basis set, k-point sampling</div><div>and so on? no point in worrying about a 'secondary'</div><div>property if the basic one is not properly computed.</div><div><br></div><div>axel.</div>
<div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:Courier New,courier,monaco,monospace,sans-serif">
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">###############################</div>&control<br> prefix='FeRh_afm',<br>
pseudo_dir = '***/',<br> outdir='***/'<br> /<br> &system<br> ibrav= 0, celldm(1) =$alat,<br> nat=4, ntyp=3,<br> ecutwfc = 20,<br>
occupations='smearing',<br> smearing='mv',<br> degauss=0.02,<br> nspin=2,<br> starting_magnetization(1)= 0.3,<br> starting_magnetization(2)= -0.3,<br> starting_magnetization(3)= 0.0,<br>
/<br> &electrons<br>mixing_mode = 'plain' ,<br>mixing_beta = 0.5,<br>diagonalization = 'david' ,<br>conv_thr = 1.0d-7,<br>electron_maxstep=1000,<br> /<br>CELL_PARAMETERS {cubic}<br> 1.0000 0.0000 0.0000<br>
0.0000 1.0000 0.0000<br> 0.0000 0.0000 1.0000<br>ATOMIC_SPECIES<br> Fe1 55.85 Fe.pbe-spn-rrkjus.UPF<br> Fe2 55.85 Fe.pbe-spn-rrkjus.UPF<br> Rh 102.91 Rh.pbe-spn-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br>
Fe1
0.00000000 0.00000000 0.00000000<br> Fe2 0.50000000 0.50000000 0.50000000<br> Rh 0.25000000 0.25000000 0.25000000<br> Rh 0.75000000 0.75000000 0.75000000<br>K_POINTS {automatic}<br> 10 10 10 1 1 1<br>
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">###############################</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">
see the attached file please.</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">any
suggestion will be appraciated.</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:Courier New,courier,monaco,monospace,sans-serif">--------------------------------<br></div><pre>
Sakhraoui Taoufik<br>Ph.D student <br>Faculty of Sciences of Monastir<br>Department of Physics<br>L.M.C.N<br>Monastir, Tunisia<br>--------------------------------</pre></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
</div>