<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:14pt"><div><span>Hi <font size="2" face="Arial">SeokYun,</font></span></div><div><span><font size="2" face="Arial"></font>I have some <a class="spell" href="http://cn.mg20.mail.yahoo.com/search?hl=zh-CN&safe=strict&tbo=d&biw=1397&bih=740&spell=1&q=suggestions&sa=X&ei=X5etUM2zKvGOiAfbpYGABA&ved=0CCsQBSgA"><font color="#cc0033">suggestions</font></a> for your input file.</span></div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span"></span> </div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span ms__id1786">1. The conformer you used for optimization is very poor, even using atomic unit,</span></div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;"
class="yiv1796317633Apple-style-span ms__id1786"><span class="tab"> the C-C distance of the ring is about 3.33 anstrom (kinds be wrong) or 3.33 bohr </span></span></div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span ms__id1786"><span class="tab"><span class="tab"> </span>(about 1.76 angstrom, also a bit larger, isn't it?). So, my <a class="spell" href="http://cn.mg20.mail.yahoo.com/search?hl=zh-CN&safe=strict&tbo=d&biw=1397&bih=740&spell=1&q=suggestions&sa=X&ei=X5etUM2zKvGOiAfbpYGABA&ved=0CCsQBSgA"><font color="#cc0033">suggestion</font></a> is rebuilding</span></span></div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span ms__id1786"><span class="tab"><span class="tab"> your
conformer.</span></span></span></div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span ms__id1786"><span class="tab"><span class="tab"></span></span></span> </div><div><span style="color: rgb(0, 0, 0); font-family: arial; font-size: 13px;" class="yiv1796317633Apple-style-span ms__id1786"><span class="tab"><span class="tab">2. use the POISSON_SOLVER (I think your systerm is a cluster, right?)</span></span></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 14pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div id="yiv1796317633"><div> &POISSON<br> <span class="tab"> </span> PERIODIC none<br> <span class="tab"> </span> POISSON_SOLVER wavelet<br> &END POISSON<br></div><div><div style="font:
12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;">3. use MINIMIZER CG for OT sec. (If SCF doesn't converge, sometimes, it works)</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1706"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;">4. XC_FUNCTIONAL Pade is not a good choice. (BLYP, I always used.)</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717">5. sometime, SCF doesn't converge, you have to use smooth method in the &XC section</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span
class="tab"> </span>, as follows:</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"> &XC_GRID <br> XC_SMOOTH_RHO NN10<br> XC_DERIV SPLINE2_SMOOTH<br> &END XC_GRID </span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><br>6. cell parameter:</span> ABC 40.000 40.000 40.000</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"> I think the default unit is angstrom, right?</span></div><div style="font: 12px/normal Helvetica; margin:
0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"> 40.0 angstrom for 35 atoms conformer is quite big.</span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"> And very time consuming, Don't you think so?</span></span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"><span class="tab"> (PERIODIC none for clusters.)</span></span></span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"></span></span></span> </div><div
style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717">7. The coordinates of your conformer. I think your comformer</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"> is build in atomic unit. And you do not modify it and just put</span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"> it in the &COORD.....&END COORD section. Am I right?</span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"> However, the problem is the default unit of atom coordinates</span></span></span></div><div
style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"><span class="tab"> for cp2k is angstrom, not bohr. So, please modify it, or add</span></span></span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"><span class="tab"><span class="tab"> key word: <font face="Courier New">UNIT Bohr in the following sec.</font></span></span></span></span></span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1717"><span class="tab"><span class="tab"><span class="tab"><span class="tab"><span class="tab"><font face="Courier New"></font></span></span></span></span></span> </div><div style="font:
12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"><span class="tab"> </span>&COORD</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"><span class="tab"> <span class="tab"> </span></span>C 15.02103029 21.43572257 20.18000314</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"><span class="tab"> <span class="tab"> </span></span>C 12.13797029 19.86029257 20.10217314</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"><span class="tab"> <span
class="tab"> <span class="tab"> </span></span></span>..................</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"> <span class="tab"> </span> &END COORD</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">8. using POISSON_SOLVER wavelet, you have to use the following key words</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"><span class="tab"> to put the cluster in the center of the box.</span></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"
class="ms__id1764"><span class="tab"></span> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> &TOPOLOGY<br> &CENTER_COORDINATES <br> &END<br> &END <br></div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">I rebuild your comformer and do the optimization with my input file, it converge well.</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">For detail, please refer to cp2k input reference.</div><div style="font: 12px/normal Helvetica; margin: 0px;
font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">Hope, it works for you.</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">Regards,</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">sun</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764">Chemistry, CUHK, Hong Kong</div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px;
font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;" class="ms__id1764"> </div><div style="font: 12px/normal Helvetica; margin: 0px; font-size-adjust: none; font-stretch: normal;"> </span></div></div></div></div> </div> </div></body></html>