<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><tt>cutoff might be too small for a reliable computation of the
stress.</tt></p>
<p><tt>other than that I see no big issue in your input</tt></p>
<p><tt>stefano</tt><br>
</p>
<div class="moz-cite-prefix">On 25/12/18 04:35, Gui Wei wrote:<br>
</div>
<blockquote type="cite"
cite="mid:668a2fad.15e1.167e36e740d.Coremail.201707021019@cqu.edu.cn">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div><font face="Times New Roman">Hi,</font></div>
<div><font face="Times New Roman"><span style="white-space:pre"> </span>When
optimizing the lattice constant of bcc Fe,the result is
a=2.830A， which is in disagreement with experimentally derived
structural parameter a=2.863A.Could someone give me some
advice?</font></div>
<div><font face="Times New Roman"><br>
</font></div>
<div><font face="Times New Roman">&CONTROL</font></div>
<div><font face="Times New Roman"> calculation = 'vc-relax'</font></div>
<div><font face="Times New Roman"> prefix='Fe1',</font></div>
<div><font face="Times New Roman"> pseudo_dir =
'/public/home/duan1/gw2/pseudo/',</font></div>
<div><font face="Times New Roman">
outdir='/public/home/duan1/gw2/tempdir/'</font></div>
<div><font face="Times New Roman"> tprnfor = .true.</font></div>
<div><font face="Times New Roman"> tstress = .true.</font></div>
<div><font face="Times New Roman">/</font></div>
<div><font face="Times New Roman">&SYSTEM</font></div>
<div><font face="Times New Roman"> ibrav= 1, </font></div>
<div><font face="Times New Roman"> A=2.8664</font></div>
<div><font face="Times New Roman"> nat= 2 </font></div>
<div><font face="Times New Roman"> ntyp= 1</font></div>
<div><font face="Times New Roman"> occupations='smearing',</font></div>
<div><font face="Times New Roman"> smearing='mp',</font></div>
<div><font face="Times New Roman"> degauss=0.02,</font></div>
<div><font face="Times New Roman"> ecutwfc =37</font></div>
<div><font face="Times New Roman"> ecutrho =240</font></div>
<div><font face="Times New Roman"> nspin = 2</font></div>
<div><font face="Times New Roman"> starting_magnetization(1) =
0.4</font></div>
<div><font face="Times New Roman">/</font></div>
<div><font face="Times New Roman">&ELECTRONS</font></div>
<div><font face="Times New Roman"> conv_thr = 1.0d-8</font></div>
<div><font face="Times New Roman"> mixing_beta = 0.7</font></div>
<div><font face="Times New Roman">/</font></div>
<div><font face="Times New Roman">&IONS</font></div>
<div><font face="Times New Roman"> ion_dynamics = 'bfgs'</font></div>
<div><font face="Times New Roman">/</font></div>
<div><font face="Times New Roman">&CELL</font></div>
<div><font face="Times New Roman"> cell_dynamics = 'bfgs' </font></div>
<div><font face="Times New Roman">/ </font></div>
<div><font face="Times New Roman">ATOMIC_SPECIES</font></div>
<div><font face="Times New Roman">Fe 55.847
Fe.pbe-n-kjpaw_psl.0.2.4.UPF</font></div>
<div><font face="Times New Roman">ATOMIC_POSITIONS crystal</font></div>
<div><font face="Times New Roman"> Fe 0.0000000000000000
0.0000000000000000 0.0000000000000000</font></div>
<div><font face="Times New Roman"> Fe 0.5000000000000001
0.5000000000000001 0.5000000000000001</font></div>
<div><font face="Times New Roman">K_POINTS automatic</font></div>
<div><font face="Times New Roman">8 8 8 0 0 0</font></div>
<div><br>
</div>
<div><font face="Times New Roman">The result:</font></div>
<div><font face="Times New Roman">
<div> CELL_PARAMETERS (alat= 5.41671099)</div>
</font>
<div><font face="Times New Roman"> 0.987418499 0.000000000
0.000000000</font></div>
<div><font face="Times New Roman"> 0.000000000 0.987418499
0.000000000</font></div>
<div><font face="Times New Roman"> 0.000000000 0.000000000
0.987418499</font></div>
</div>
<div><br>
</div>
<div><font face="Times New Roman"><br>
</font></div>
<div><font face="Times New Roman"><br>
</font></div>
<div>
<div><font size="3" face="Times New Roman">Gui Wei</font></div>
<div><font size="3" face="Times New Roman">School of Mechanical
Engineering，Chongqing University, China</font></div>
</div>
<div><br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>