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Dear all,<BR>
I<BR>
I am trying to get the band structure of graphene under the effect of an electric field. The problem is that the result at the end is very messy and jiggly. I repeated the calculations many times but I still get the same result. I first performed a scf calculation without the electric field followed by a scf calculation with an electric field and then the band calculation.<BR>
<BR>
SCF with no electric field:<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='bi elgraphene',<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='scf',<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>restart_mode='from_scratch',<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>lelfield = .true.,<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">pseudo_dir = '/espresso-4.2/pseudo/',<o:p></o:p></SPAN></FONT></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'">outdir='/tmp/results_MOUJAES/'<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>/<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>&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=<SPAN style="mso-spacerun: yes"> </SPAN>4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,<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>ecutwfc = 110.D0,occupations='smearing', smearing='methfessel-paxton', 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-10,<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_mode='plain'<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>efield_cart(1) = 0.0,<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>efield_cart(2) = 0.0,<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>efield_cart(3) = 0.0,<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>startingwfc = 'random'<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-vbc.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>ATOMIC_POSITIONS crystal<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 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<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><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.257692 <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 0.333333<SPAN style="mso-spacerun: yes"> </SPAN>-0.33333<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><SPAN style="mso-spacerun: yes"> </SPAN>C -0.333333<SPAN style="mso-spacerun: yes"> </SPAN>0.33333<SPAN style="mso-spacerun: yes"> </SPAN>0.257692<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'"><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 automatic<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>38 38 1<SPAN style="mso-spacerun: yes"> </SPAN>0 0 0<SPAN style="mso-spacerun: yes"> </SPAN></FONT><o:p></o:p></SPAN></P>
<BR>
<BR>
SCF with electric field<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>&control<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='bi elgraphene',<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='scf',<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>restart_mode='from_scratch',<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>lelfield = .true.,<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">pseudo_dir = '/espresso-4.2/pseudo/',<o:p></o:p></SPAN></FONT></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'">outdir='/tmp/results_MOUJAES/'<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>/<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>&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=<SPAN style="mso-spacerun: yes"> </SPAN>4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,<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>ecutwfc = 110.D0,occupations='smearing',smearing='methfessel-paxton', 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-10,<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_mode='plain'<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>efield_cart(1) = 0.0,<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>efield_cart(2) = 0.0,<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>efield_cart(3) = 0.001,<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>startingwfc = 'random'<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-vbc.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>ATOMIC_POSITIONS crystal<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 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<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><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.257692 <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 0.333333<SPAN style="mso-spacerun: yes"> </SPAN>-0.33333<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><SPAN style="mso-spacerun: yes"> </SPAN>C -0.333333<SPAN style="mso-spacerun: yes"> </SPAN>0.33333<SPAN style="mso-spacerun: yes"> </SPAN>0.257692<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'"><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 automatic<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>38 38 1<SPAN style="mso-spacerun: yes"> </SPAN>0 0 0<SPAN style="mso-spacerun: yes"> </SPAN></FONT><o:p></o:p></SPAN></P>
<BR>
I noticed that part of the bands calculation output had a problem with the convergence of one of thh eigenavalues as some of the input looked like:<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>per-process dynamical memory:<SPAN style="mso-spacerun: yes"> </SPAN>30.2 Mb<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Band Structure Calculation<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged</FONT><BR></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Please can anyone suggest me of what could have gone wrong...</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Thanks</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Elie Moujaes</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">University of Nottingham</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">NG7 2RD</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">UK</P></SPAN> </body>
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