<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Hi,</DIV>
<DIV>This maybe not a problem. </DIV>
<DIV>You can see this link:http://www.democritos.it/pipermail/pw_forum/2010-July/017605.html<BR><BR>Yun Song,Kang<BR>Department Physical Science and Technology of Inner Mongolia University.<BR><BR>--- <B>11年10月17日，周一, Ali ALLAM <I><ali.allam2@hotmail.com></I></B> 写道：<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>发件人: Ali ALLAM <ali.allam2@hotmail.com><BR>主题: [Pw_forum] Ali - Problem - nscf - c_bands: eigenvalues not converged<BR>收件人: pw_forum@pwscf.org<BR>日期: 2011年10月17日,周一,下午5:23<BR><BR>
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Dear all<BR>
<DIV dir=ltr><BR>I am ali allam<BR><BR>I work on the software Quantum Espresso 4.3.2<BR><BR>After optimization of the structure, I want to calculate the nscf<BR><BR>My 'input' file, is :<BR><BR><B><I>CONTROL<BR> calculation = 'nscf'<BR> prefix = '',<BR> pseudo_dir = '',<BR> outdir = '',<BR> /<BR> &SYSTEM<BR> ibrav = 0, <BR> celldm(1) = 1.d0,<BR> nat = 44, <BR> ntyp = 2,<BR> nspin = 1,<BR> ecutwfc = 30.d0,<BR> ecutrho = 300.0,<BR> nbnd = 190,<BR> occupations = 'tetrahedra',<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.d-8,<BR> mixing_beta = 0.1d0,<BR> diagonalization = 'david', <BR> /<BR>ATOMIC_SPECIES<BR>......<BR>......<BR>K_POINTS
{automatic}<BR> 12 12 4 1 1 1<BR> <BR> ATOMIC_POSITIONS (crystal)<BR>......<BR>.....<BR><BR>CELL_PARAMETERS<BR> ...<BR>...<BR>...<BR></I></B><BR>The problem, is that in the output file, i have these remarks <BR> <BR><I><B>Band Structure Calculation<BR> CG style diagonalization<BR> c_bands: 5 eigenvalues not converged<BR> c_bands: 1 eigenvalues not converged<BR> c_bands: 6 eigenvalues not converged<BR> c_bands: 2 eigenvalues not converged<BR> c_bands: 3 eigenvalues not converged<BR> c_bands: 6 eigenvalues not converged<BR> c_bands: 2 eigenvalues not
converged<BR> c_bands: 3 eigenvalues not converged<BR><BR></B></I>I think that my input file is good, but i don't know from where the problem comes<BR><BR>Thank you for helping me, to resolve this problem<BR><BR>I am wainting for your reply<BR><BR>Thanks<BR><BR>BEST regards<BR><BR>Ali<BR><BR></DIV></DIV></DIV></DIV></DIV><BR>-----下面为附件内容-----<BR><BR>
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