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Dear all, <BR> <BR>I am still having problems with the convergence concerning a system of bilayer graphene under the effect of an electric field. The band structure graph is very jiggy. Below you will find the calculation= `bands` input and part of this output will also be shown. Please can anyone advise me on that. Thanks very much. I used all types of pseudopotentials with the correct ecutrho and ecutwfc.<BR> <BR>Elie Moujaes<BR>University of Nottingham<BR>NG7 2RD<BR>UK<BR> <BR>INPUT:<BR> <BR>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&control</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>prefix='bi elgraphene',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>calculation='bands',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>restart_mode='from_scratch',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>lelfield = .true.,</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'">pseudo_dir = '/espresso-4.2/pseudo/',</SPAN></FONT></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">outdir='/tmp/results_MOUJAES/'</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&system<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ibrav=<SPAN> </SPAN>4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ecutwfc = 37.D0,ecutrho = 147.D0, occupations='smearing',london =.true., smearing='methfessel-paxton', degauss=0.01</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&electrons</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>conv_thr=1.D-5,<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>mixing_beta=0.3D0,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>mixing_mode='local-TF'</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>efield_cart(1) = 0.0,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>efield_cart(2) = 0.0,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>efield_cart(3) = 0.001,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>startingwfc = 'random'</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3> </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C<SPAN> </SPAN>12.0107<SPAN> </SPAN>C.lda-paw_kj.UPF</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS crystal</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C 0.000000<SPAN> </SPAN>0.000000<SPAN> </SPAN>0.000000<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C 0.000000<SPAN> </SPAN>0.000000<SPAN> </SPAN>0.257692 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C 0.333333<SPAN> </SPAN>-0.33333<SPAN> </SPAN>0.000000<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C -0.333333<SPAN> </SPAN>0.33333<SPAN> </SPAN>0.257692<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3> </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS automatic</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>130 130 1<SPAN> </SPAN>0 0 0<SPAN> </SPAN></FONT></SPAN></P> <BR>PART OF THE OUTPUT:<BR> <BR>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>The potential is recalculated from file :<BR><SPAN> </SPAN>/tmp/results_MOUJAES/bi elgraphene.save/charge-density.dat<BR><BR><BR><SPAN> </SPAN>negative rho (up, down):<SPAN> </SPAN>0.637E-05 0.000E+00<BR><SPAN> </SPAN>Starting wfc are random<BR><BR><SPAN> </SPAN>total cpu time spent up to now is<SPAN> </SPAN>1233.06 secs<BR><BR><SPAN> </SPAN>per-process dynamical memory:<SPAN> </SPAN>17.2 Mb<BR><BR><SPAN> </SPAN>Band Structure Calculation<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>1 eigenvalues not converged<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>1 eigenvalues not converged</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>......</FONT></SPAN></P> </body>
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