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Thanks for Professors Eyvaz and Paulo's suggestions and for their time. <BR>
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Regards<BR> <BR>
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Date: Mon, 19 Jul 2010 12:15:10 -0700<BR>From: eyvaz_isaev@yahoo.com<BR>To: pw_forum@pwscf.org<BR>Subject: Re: [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field<BR><BR>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman,new york,times,serif">Dear Elie,<BR><BR>Have you read a discussion tree about this message in the forum, or even simpler - User Guide?<BR><BR><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN></SPAN>> ecutwfc = 60.D0</FONT></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> <BR></SPAN>> C<SPAN> </SPAN>12.00000<SPAN> </SPAN>C.pz-rrkjus.UPF</FONT></SPAN><BR><BR>You vast time with such kind unusually high cutoff energy with US-type pseudopotential for which is ecutwfc typically is about 25-30Ry. Besides, you should add "ecutrho", 8-10 times of ecutwfc. For more information please see User Guide in your QE distribution directory.<BR>
<DIV><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><BR>>smearing='XYZ'</FONT></SPAN><BR><BR>Is it really used in your calculations?<BR><BR>Bests,<BR>Eyvaz.<BR>-------------------------------------------------------------------<BR></DIV>Prof. Eyvaz Isaev, <BR>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <BR>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <BR>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com
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<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 = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', 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-8,<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>mixing_beta=0.1D0,</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) = 0.00275021,</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>12.00000<SPAN> </SPAN>C.pz-rrkjus.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>20 20 1<SPAN> </SPAN>0 0 0<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3> </FONT></SPAN></P>Many thanks again..<BR> <BR> <BR><BR>
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