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Dear All,<BR>
<BR>
I am still running a band structure calculation on a 72 Carbon atom system but it is taking a bit too long and till now the results are:<BR>
<BR>
negative rho (up, down) = 0.0406, 0<BR>
<BR>
Band Structure Calculation:<BR>
<BR>
Davidson Diagonalization with overlap<BR>
<BR>
c_bands: 1 eigenvalues not converged<BR>
c_bands: 2 eigenvalues not converged<BR>
c_bands: 1 eigenvalue not converged<BR>
<BR>
and is still running for like 6 days. The system is very similar to graphene and its DOS should be similar. I gathered that there might be something wrong with my input..Please can anyone help me on that? The input is:<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>control<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='GBdensity',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>calculation='bands',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">restart_mode='from_scratch',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">/<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&system<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ibrav= 0, celldm(1) =1.889725989, nat=72, ntyp= 1, ecutwfc =32.0, ecutrho = 160.D0, nosym=.true.,occupations='smearing', smearing='mp', degauss=0.01<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr=1.D-4,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.1D0,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>CELL_PARAMETERS (alat)<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>29.416600000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>6.609900000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>33.000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.0107<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-rrjus.UPF<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS (angstrom)<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-17.267939<SPAN style="mso-spacerun: yes"> </SPAN>-5.262892<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-16.648186<SPAN style="mso-spacerun: yes"> </SPAN>-2.892145<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-16.979016<SPAN style="mso-spacerun: yes"> </SPAN>-1.481403<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-15.822497<SPAN style="mso-spacerun: yes"> </SPAN>-7.188651<SPAN style="mso-spacerun: yes"> </SPAN>0.000003<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-15.974769<SPAN style="mso-spacerun: yes"> </SPAN>-5.758011<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-14.931838<SPAN style="mso-spacerun: yes"> </SPAN>-4.783788<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-15.260133<SPAN style="mso-spacerun: yes"> </SPAN>-3.372206<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-14.164353<SPAN style="mso-spacerun: yes"> </SPAN>-2.443247<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-14.448789<SPAN style="mso-spacerun: yes"> </SPAN>-1.038033<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-13.357280<SPAN style="mso-spacerun: yes"> </SPAN>-6.694629<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-13.589274<SPAN style="mso-spacerun: yes"> </SPAN>-5.266428<SPAN style="mso-spacerun: yes"> </SPAN>-0.000006<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.507820<SPAN style="mso-spacerun: yes"> </SPAN>-4.324210<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.797007<SPAN style="mso-spacerun: yes"> </SPAN>-2.912572<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.713425<SPAN style="mso-spacerun: yes"> </SPAN>-1.967554<SPAN style="mso-spacerun: yes"> </SPAN>0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.996028<SPAN style="mso-spacerun: yes"> </SPAN>-0.554049<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.908497<SPAN style="mso-spacerun: yes"> </SPAN>-6.218111<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.153648<SPAN style="mso-spacerun: yes"> </SPAN>-4.798395<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.348701 <SPAN style="mso-spacerun: yes"> </SPAN>-2.439065<SPAN style="mso-spacerun: yes"> </SPAN>0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.066097<SPAN style="mso-spacerun: yes"> </SPAN>-3.852576<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.265132<SPAN style="mso-spacerun: yes"> </SPAN>-1.494029<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.554319<SPAN style="mso-spacerun: yes"> </SPAN>-0.082394<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.472857<SPAN style="mso-spacerun: yes"> </SPAN>-5.750083<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.704854<SPAN style="mso-spacerun: yes"> </SPAN>-4.321888<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.613348<SPAN style="mso-spacerun: yes"> </SPAN>-3.368592<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.897799<SPAN style="mso-spacerun: yes"> </SPAN>-1.963373<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-6.802030<SPAN style="mso-spacerun: yes"> </SPAN>-1.034415<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.130288<SPAN style="mso-spacerun: yes"> </SPAN>0.377174<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-6.239632<SPAN style="mso-spacerun: yes"> </SPAN>-3.827864<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-6.087349<SPAN style="mso-spacerun: yes"> </SPAN>-5.258489<SPAN style="mso-spacerun: yes"> </SPAN>0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-5.083140<SPAN style="mso-spacerun: yes"> </SPAN>-2.925203<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-5.413953<SPAN style="mso-spacerun: yes"> </SPAN>-1.514463<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.403993<SPAN style="mso-spacerun: yes"> </SPAN>-0.513566<SPAN style="mso-spacerun: yes"> </SPAN>0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.794134<SPAN style="mso-spacerun: yes"> </SPAN>0.856288<SPAN style="mso-spacerun: yes"> </SPAN>0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.676893<SPAN style="mso-spacerun: yes"> </SPAN>-4.887701<SPAN style="mso-spacerun: yes"> </SPAN>-0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.676919<SPAN style="mso-spacerun: yes"> </SPAN>-3.479951<SPAN style="mso-spacerun: yes"> </SPAN>-0.000003<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.270708<SPAN style="mso-spacerun: yes"> </SPAN>-2.925222 <SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.949816<SPAN style="mso-spacerun: yes"> </SPAN>-0.513582<SPAN style="mso-spacerun: yes"> </SPAN>-0.000002<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.939871<SPAN style="mso-spacerun: yes"> </SPAN>-1.514481<SPAN style="mso-spacerun: yes"> </SPAN>0.000001<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>....</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>.....</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>.....</FONT> </o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS crystal_b<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>5<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000 0.00000 0.00000<SPAN style="mso-spacerun: yes"> </SPAN>12<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000 0.50000 0.00000<SPAN style="mso-spacerun: yes"> </SPAN>12<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.50000 0.02160 0.00000<SPAN style="mso-spacerun: yes"> </SPAN>12<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.38540 0.50000 0.00000<SPAN style="mso-spacerun: yes"> </SPAN>12<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000 0.00000 0.00000<SPAN style="mso-spacerun: yes"> </SPAN>12<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3></FONT></o:p></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>Regards</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3></FONT></o:p></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>Elie Moujaes</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>University of Nottingham</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>Nottingham</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>NG7 2RD</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3>UK</FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
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