Try reducing "beta"<br><br><div class="gmail_quote">On Wed, Aug 31, 2011 at 8:07 AM, WF <span dir="ltr"><<a href="mailto:windbellklbh@gmail.com">windbellklbh@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div link="blue" vlink="purple" lang="ZH-CN"><div><p class="MsoNormal"><span lang="EN-US">Hello everyone,<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> I am doing calculation of Bi2Se3 with vdW-DF functional, but it really hard to converge. After several iterations it keeps to prompt things like:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="EN-US"> iteration # 58 ecut= 60.00 Ry beta=0.70<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> CG style diagonalization<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal">
<span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal">
<span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal">
<span lang="EN-US"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"> c_bands: 2 eigenvalues not converged<u></u><u></u></span></p><p class="MsoNormal">
<span lang="EN-US"> <u></u><u></u></span></p><p class="MsoNormal" style="text-indent: 21pt;"><span lang="EN-US">and will not converge in 1000 iteration.<u></u><u></u></span></p><p class="MsoNormal" style="text-indent: 21pt;">
<span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="EN-US"> But the calculation of LDA and PBE can converge, however. All pseudo-potential is generated by ld1.x with same parameters except functional.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="EN-US"> I have tried to change some parameter in SCF but it doesn’t seem to be helpful. Is there any suggestion for this problem?<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="EN-US"> Thanks.<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal">
<span lang="EN-US">F,Wu<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p><p class="MsoNormal"><span lang="EN-US">-----------------------------------------------------------<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">F, Wu<u></u><u></u></span></p><p><span lang="EN-US">College of Chemistry and Molecular Engineering<u></u><u></u></span></p><p class="MsoNormal"><span lang="EN-US">Peking University<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">----------------------------------------------------------<u></u><u></u></span></p></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<div>BTech-Mtech, IIT Kanpur<br>Senior Project Associate,<br>
Department of Chemical Engineering,<br>IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------</div><br>