<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
</head>
<body class='hmmessage'><div dir='ltr'>
Dear all,<div><br></div><div>I am relaxing a 60 atom supercell (graphene grain boundary) to make the total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped after 4 days of execution and without reaching the desired force threshold. The following output was obtained :</div><div><br></div><div>1st relaxation process:</div><div><br></div><div>Total force 0.091 Pressure =- 114.1 kbar</div><div><br></div><div>2nd relaxation process:</div><div><br></div><div>total force 0.1 Pressure = -55 kbar</div><div><br></div><div>(new enthalpy < old enthalpy)</div><div><br></div><div>3rd process: </div><div><br></div><div>total force = 0.058 pressure = -11 kbar</div><div><br></div><div>Then in the 4th process, calculations stopped. Here are the last few lines of the output:</div><div><br></div><div><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">iteration #<span> </span>2<span>
</span>ecut=<span> </span>36.75 Ry<span> </span>beta=0.30<br>
<span> </span><span>
</span>Davidson diagonalization with overlap<br>
<span> </span>c_bands:<span> </span>5 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>1 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>3 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>1 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>4 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>4 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>4 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>4 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>5 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>5 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>2 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>2 eigenvalues not converged<br>
<span> </span>ethr =<span> </span>2.90E-04,<span>
</span>avg # of iterations = 17.6<br>
<br>
<span> </span>negative rho (up, down):<span> </span>0.132E-01 0.000E+00<br>
<br>
<span> </span>total cpu time spent up to now is
382283.13 secs<br>
<br>
<span> </span>total energy<span> </span>=<span> </span>-676.77947904 Ry<br>
<span> </span>Harris-Foulkes estimate<span> </span>=<span>
</span>-676.82846513 Ry<br>
<span> </span>estimated scf accuracy<span> </span><<span>
</span>0.17363554 Ry<br>
<br>
<span> </span>iteration #<span> </span>3<span>
</span>ecut=<span> </span>36.75 Ry<span> </span>beta=0.30<br>
<span> </span>Davidson diagonalization with
overlap<br>
<span> </span>c_bands:<span> </span>1 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>1 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>2 eigenvalues not converged<br>
<span> </span>c_bands:<span> </span>3 eigenvalues not converged<br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">The input of the vc-relax is:</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">&control</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>prefix='GBphonon',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>calculation='vc-relax',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>restart_mode='from_scratch',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>tstress=.true.,</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>tprnfor=.true,</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>pseudo_dir =
'/exp/home/caiapo/emoujaes/espresso/espresso-4.3/Pseudo/',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>/</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>&system<span>
</span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>ibrav= 0, celldm(1) =1.889725989, nat=60,
ntyp= 1, ecutwfc =36.749309, occupations='smearing', smearing='mp',degauss=0.01</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">/</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>&electrons</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>conv_thr=1.D-6,<span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>mixing_beta=0.3D0,</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>diago_david_ndim=2,</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>/</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""> </span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">&ions</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>ion_dynamics='bfgs'</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""> </span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">/</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">$cell</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">cell_dynamics='bfgs',</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""> </span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">/</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">CELL_PARAMETERS
(alat)</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>24.064488464<span>
</span>0.000772242<span> </span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>0.000000000<span>
</span>6.503051170<span> </span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>0.000000000<span>
</span>0.000000000<span> </span>8.470514812</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""> </span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">ATOMIC_SPECIES</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span>C<span>
</span>12.0107<span> </span>C.blyp-mt.UPF</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New""><span> </span></span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">ATOMIC_POSITIONS
(angstrom)</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">C<span> </span>-11.330758616<span> </span>-3.527803203<span>
</span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">C<span> </span>-10.659793092<span> </span>-1.160339161<span>
</span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">C<span> </span>-12.039843315<span> </span>-7.112619698<span>
</span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">C<span> </span>-12.041158182<span> </span>-5.732701936<span>
</span>0.000000000</span></p>
<p class="ecxMsoPlainText"><span style="font-family:"Courier New"">C<span> </span>-10.941089654<span> </span>-4.881442842<span>
</span>0.000000000</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">......</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">Please can anyone advice me on this? Shall I start with the new configuration and start relaxing again?</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">Regards</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">Elie Moujaes</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">University of Nott</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">University Park </span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New"">NGT 3RD</span></p><p class="ecxMsoPlainText"><span style="font-family:"Courier New""><br></span></p><BR></div> </div></body>
</html>