Dear PWSCF users,<br>                              <div id=":aw" class="ii gt">  I am doing
relaxed calculation for gold nanofilm. I am trying to get the result of
an experimental paper computationally. The calculation is for (001)
surface. The reference is <br clear="all">
<h2>
                      &quot; Phys. Rev. Lett.
                      82,
                      751–754 , Thickness Induced Structural Phase Transition of Gold Nanofilm&quot;</h2>But
I am not getting any surface transition from (001) to (111) . Can
anybody please suggest how to do calculation which will result in the
change of the supercell symmetry. I couldnt attach the paper because it is showing that &quot;mail size is too large cant send the message&quot;<br><br>Sincere thanks in advance.<br>MOHNISH PANDEY<br><br>My input file is<br>
<br>&amp;control<br>    calculation = &#39;relax&#39;<br>    prefix=&#39;gold&#39;<br>    outdir=&#39;/home/rajpala/Desktop/gold_3layers&#39;<br>
    pseudo_dir=&quot;/home/rajpala/Desktop/gold_3layers&quot;<br> /<br> &amp;system    <br>    ibrav= 6, a = 4.23203772,c=20,nat= 6, ntyp= 1,<br>    ecutwfc = 35,ecutrho=280,occupations=&#39;smearing&#39;,degauss=0.015,smearing=&#39;gaussian&#39; <br>

 /<br> &amp;electrons<br>   diagonalization=&#39;david&#39;<br>   mixing_mode = &#39;local-TF&#39;<br>   mixing_beta = 0.7<br>   conv_thr = 1.0d-6<br> /<br>&amp;IONS<br>  ion_dynamics=&#39;bfgs&#39;<br>  trust_radius_min=1.D-6<br>

 /<br>ATOMIC_SPECIES<br> Au 196.9665 Au.blyp-van_ak.UPF<br>ATOMIC_POSITIONS (crystal)<br> Au 0.0 0.0 0.0 <br> Au 0.5 0.5 0.0<br> Au 0.5 0.0 0.105800943<br> Au 0.0 0.5 0.105800943<br> Au 0.0 0.0 0.211601886<br> Au 0.5 0.5 0.211601886<br>

K_POINTS (automatic)<br> 8 8 1 1 1 1</div><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6927262,4th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>09235721300<br>