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<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">Dear All,</font></span></p><p class="ecxMsoPlainText" style=""><br><span style="font-family: 'Courier New';" lang="EN-GB"></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">I am running scf calculations for a 72 Carbon atom grain boundary system. I had problems in the convergence in the past with the c_bands error erupting and the program stopping. The calculations have been stopping i guess due to the lack of enough memory so I tried several things like reducing ecutwfc to 30 but had to put a value of ecutrho equal to 200 to ensure a small negative charge density. I have also used diago_david_ndim=2. The calculations are still stopping (they stopped at the 10th iteration now) and am still getting some messages from c_bands; Here is a part of the input. Can anyone please advise me of what to change to make the calculations work because the system is already large (288 electrons) and takes scf calculations a few days to be done.</font></span></p><p class="ecxMsoPlainText" style=""><br><span style="font-family: 'Courier New';" lang="EN-GB"></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">Thank You</font></span></p><p class="ecxMsoPlainText" style=""><br><span style="font-family: 'Courier New';" lang="EN-GB"></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">Elie Moujaes</font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">University of Nottingham</font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">NG7 2RD</font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">UK<br></font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"><br></font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"><br></font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"><br></font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"><br></font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">control</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>prefix='GBdensity',</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>calculation='scf',</font></span></p>
<p class="ecxMsoPlainText" style=""><font size="3"><span style="font-family: 'Courier New';" lang="EN-GB"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="PT-BR">restart_mode='from_scratch',</span></font></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>outdir='/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo',</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><font size="3"><span style="font-family: 'Courier New';" lang="PT-BR"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="EN-GB">/</span></font></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&system<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>ibrav=
0, celldm(1) =1.889725989, nat=72, ntyp= 1, ecutwfc =30.0, ecutrho = 200.D0, nosym=.true.,occupations='smearing', smearing='mv', degauss=0.01</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">/</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&electrons</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>conv_thr=1.D-4,<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"><span style=""> </span>mixing_beta=0.3D0,</font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"> mixing_mode='local-TF'</font></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3"> diago_david_ndim=2, <br></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>/</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">CELL_PARAMETERS (alat)</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>29.416600000<span style=""> </span>0.000000000<span style=""> </span>0.000000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>0.000000000<span style=""> </span>6.609900000<span style=""> </span>0.000000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>33.000000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"> </font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_SPECIES</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C<span style=""> </span>12.0107<span style=""> </span>C.pz-rrjus.UPF</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_POSITIONS (angstrom)</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-17.267939<span style=""> </span>-5.262892<span style=""> </span>-0.000002<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-17.658134<span style=""> </span>-3.893047<span style=""> </span>-0.000002<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-16.648186<span style=""> </span>-2.892145<span style=""> </span>0.000000<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-16.979016<span style=""> </span>-1.481403<span style=""> </span>-0.000001<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-15.822497<span style=""> </span>-7.188651<span style=""> </span>0.000003<span style=""> </span></font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-15.974769<span style=""> </span>-5.758011<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-14.931838<span style=""> </span>-4.783788<span style=""> </span>-0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-15.260133<span style=""> </span>-3.372206<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-14.164353<span style=""> </span>-2.443247<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-14.448789<span style=""> </span>-1.038033<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-13.357280<span style=""> </span>-6.694629<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-13.589274<span style=""> </span>-5.266428<span style=""> </span>-0.000006</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-12.507820<span style=""> </span>-4.324210<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-12.797007<span style=""> </span>-2.912572<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-11.713425<span style=""> </span>-1.967554<span style=""> </span>0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-11.996028<span style=""> </span>-0.554049<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-10.908497<span style=""> </span>-6.218111<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-11.153648<span style=""> </span>-4.798395<span style=""> </span>0.000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-10.348701 <span style=""> </span>-2.439065<span style=""> </span>0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-10.066097<span style=""> </span>-3.852576<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-9.265132<span style=""> </span>-1.494029<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-9.554319<span style=""> </span>-0.082394<span style=""> </span>0.000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-8.472857<span style=""> </span>-5.750083<span style=""> </span>-0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-8.704854<span style=""> </span>-4.321888<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-7.613348<span style=""> </span>-3.368592<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-7.897799<span style=""> </span>-1.963373<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-6.802030<span style=""> </span>-1.034415<span style=""> </span>0.000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-7.130288<span style=""> </span>0.377174<span style=""> </span>-0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-6.239632<span style=""> </span>-3.827864<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-6.087349<span style=""> </span>-5.258489<span style=""> </span>0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-5.083140<span style=""> </span>-2.925203<span style=""> </span>0.000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-5.413953<span style=""> </span>-1.514463<span style=""> </span>0.000000</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-4.403993<span style=""> </span>-0.513566<span style=""> </span>0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-4.794134<span style=""> </span>0.856288<span style=""> </span>0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-3.676893<span style=""> </span>-4.887701<span style=""> </span>-0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-3.676919<span style=""> </span>-3.479951<span style=""> </span>-0.000003</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-2.270708<span style=""> </span>-2.925222 <span style=""> </span>-0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-2.949816<span style=""> </span>-0.513582<span style=""> </span>-0.000002</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">C<span style=""> </span>-1.939871<span style=""> </span>-1.514481<span style=""> </span>0.000001</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">....</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">.....</font></span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">.....</font> </span></p>
<p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">K_POINTS automatic</font></span></p><p class="ecxMsoPlainText" style=""><br><span style="font-family: 'Courier New';" lang="EN-GB"></span></p><p class="ecxMsoPlainText" style=""><span style="font-family: 'Courier New';" lang="EN-GB"><font style="font-size: 12pt;" size="3">4 4 1 0 0 0<br></font></span></p> </body>
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