<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Guess he's already using the OUTER_SCF..<DIV><BR class="khtml-block-placeholder"></DIV><DIV>I think you can gain something or switching to MINIMIZER CG for OT or using FULL_ALL as preconditioner:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &OT</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> MINIMIZER CG</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> PRECONDITIONER FULL_ALL</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> ENERGY_GAP 0.001</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>ENERGY_GAP : <FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><I>it should be an underestimate of the gap (0.001 doing normally fine).</I></SPAN></FONT></DIV><DIV>(<A href="http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~SCF~OT.html#ENERGY_GAP">http://cp2k.berlios.de/input/InputReference~__ROOT__~FORCE_EVAL~DFT~SCF~OT.html#ENERGY_GAP</A>)<FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><I></I></SPAN></FONT></DIV><DIV><FONT class="Apple-style-span" face="Times" size="4"><SPAN class="Apple-style-span" style="font-size: 16px;"><I><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 12px; font-style: normal;"><BR></SPAN></FONT></I></SPAN></FONT><DIV><DIV>In your case, since it should be liquid silicon you may want to change properly this value..</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>On 3 Aug 2007, at 16:41, tkuehne wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Hi Axel,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I want to add that OUTER_LOOP, as once described by Joost (email</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">appended), works well, in particular in conjunction with the FULL_ALL</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">preconditioner.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">MfG,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thomas</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Aug 3, 3:06 am, Axel <ak...@gmail.com> wrote:</DIV> <BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">hi all!</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>&OUTER_SCF</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>EPS_SCF 1.0E-6</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>MAX_SCF 5</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN class="Apple-converted-space"> </SPAN>&END</DIV></BLOCKQUOTE></BLOCKQUOTE></DIV><BR></DIV></BODY></HTML>