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<br><div><div>On Aug 22, 2007, at 9:38 AM, sei ou wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Forum,<br><br>I am using PWscf for interface structural optimization.<br>The geometry relaxation on interface (LiCoO2/sulfides) seems very difficult to converge so far.<br>Can anyone give me help?<br><br>Here is my input file: <br><br></blockquote><div><br class="webkit-block-placeholder"></div><div>...</div><br><blockquote type="cite"> ecutrho = 320.D0,<br> occupations = "smearing",<br> smearing = "methfessel-paxton",<br> degauss = 0.05D0</blockquote><div><br class="webkit-block-placeholder"></div>it seems you are treating the system as a metal ...</div><div><br><blockquote type="cite"><br>/<br>&ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta = 0.1D0,<br> mixing_mode = "local-TF",<br>/</blockquote><blockquote type="cite">........<br>K_POINTS crystal <br> 1 <br> 0.2914500000 0.5294200000 -0.2781600000 1.0</blockquote><div><br class="webkit-block-placeholder"></div>... but then you are using only one k point to sample the Brillouin zone!</div><div><br class="webkit-block-placeholder"></div><div>what is probably happening is that two or more energy levels across the Homo-lumo (pseudo) gap keep oscillating ...</div><div><br class="webkit-block-placeholder"></div><div>SB</div><div><br class="webkit-block-placeholder"></div><div> <span class="Apple-style-span" style="border-collapse: separate; 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