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>
                      " Phys. Rev. Lett.
                      82,
                      751–754 , Thickness Induced Structural Phase Transition of Gold Nanofilm"</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 "mail size is too large cant send the message"<br><br>Sincere thanks in advance.<br>MOHNISH PANDEY<br><br>My input file is<br>
<br>&control<br>    calculation = 'relax'<br>    prefix='gold'<br>    outdir='/home/rajpala/Desktop/gold_3layers'<br>
    pseudo_dir="/home/rajpala/Desktop/gold_3layers"<br> /<br> &system    <br>    ibrav= 6, a = 4.23203772,c=20,nat= 6, ntyp= 1,<br>    ecutwfc = 35,ecutrho=280,occupations='smearing',degauss=0.015,smearing='gaussian' <br>

 /<br> &electrons<br>   diagonalization='david'<br>   mixing_mode = 'local-TF'<br>   mixing_beta = 0.7<br>   conv_thr = 1.0d-6<br> /<br>&IONS<br>  ion_dynamics='bfgs'<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>