<div class="MsoNormal">Dear users</div> <div class="MsoNormal">I am performing interfaces calculations. I created symmetric substrate layers and deposited a mono layer on it within top, bridge and hollow sites configurations. Then I relaxed the slab for these three various states, i.e. top, bridge and hollow sites. </div> <div class="MsoNormal">First I would report that I have found to be the total energy of the bridge site smaller than the other top and hollow sites. This is in the case that, unfortunately, our deposited atoms for the later case of bridge site are under pressure in both x and y directions as well as z direction, i.e. :FGLxxx and :FORxxx are nonzero for x, y and z directions. For the top and hollow sites, however, there are no forces in x and y directions. For these two cases, top and hollow sites, we have only, as expected, non zero forces in z direction. </div> <div class="MsoNormal">Trying has been made to reach the stable
configuration using relaxation. But we could not reach the zero forces in x and y directions for the case of bridge site.</div> <div class="MsoNormal"><o:p> </o:p><br> Now our questions are:</div> <div class="MsoNormal">Do we try to study bridge site at all? This question is raised due to the fact that we could not find zero forces for x and y direction even after relaxation. This itself indicates that most likely our atomic positions are not consistent with space group of the substrate. </div> <div class="MsoNormal">For sure in the case of bridge site sgroup program also complain about the space group. We did not pay attention to the message of sgroup program, because we believe that we have already correctly created the structure.</div> <div class="MsoNormal">If we do not, how we can explain the calculated smaller energy for the case of bridge site compared to the other cases.</div> <div
class="MsoNormal"><o:p> </o:p><br> We also, furthermore, do not know what criterion is for choosing an initial distance between our substrate and deposited layer. If we know the answer of this question, then we hope to be far away of local minimum to avoid trapping on it and also save relaxation time.</div> <div class="MsoNormal">Our relaxations are still running, but we would below report at this stage our results.</div> <div class="MsoNormal">Our forces and total energy after relaxation for the case of:</div> <div class="MsoNormal">1) Top site</div> <div class="MsoNormal">:FGL001:<span style=""> </span>1.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.433000000</div> <div class="MsoNormal">:FGL002:<span style="">
</span>2.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-3.354000000</div> <div class="MsoNormal">:FGL003:<span style=""> </span>3.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-1.251000000</div> <div class="MsoNormal">:FGL004:<span style=""> </span>4.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.847000000</div> <div class="MsoNormal">:FGL005:<span style="">
</span>5.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.339000000</div> <div class="MsoNormal">:FGL006:<span style=""> </span>6.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.760000000</div> <div class="MsoNormal">:FGL007:<span style=""> </span>7.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.408000000</div> <div class="MsoNormal">:FGL008:<span
style=""> </span>8.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.321000000</div> <div class="MsoNormal">:FGL009:<span style=""> </span>9.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-5.245000000</div> <div class="MsoNormal">:ENE<span style=""> </span>: ********** TOTAL ENERGY IN Ry =<span style=""> </span>-92995.521365</div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">2) Hollow site</div> <div class="MsoNormal">:FGL001:<span style=""> </span>1.ATOM<span
style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-1.725000000</div> <div class="MsoNormal">:FGL002:<span style=""> </span>2.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>3.962000000</div> <div class="MsoNormal">:FGL003:<span style=""> </span>3.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-0.246000000</div> <div class="MsoNormal">:FGL004:<span style=""> </span>4.ATOM<span
style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-7.898000000</div> <div class="MsoNormal">:FGL005:<span style=""> </span>5.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-0.219000000</div> <div class="MsoNormal">:FGL006:<span style=""> </span>6.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>-0.190000000</div> <div class="MsoNormal">:FGL007:<span style=""> </span>7.ATOM<span
style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.893000000</div> <div class="MsoNormal">:FGL008:<span style=""> </span>8.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>0.458000000</div> <div class="MsoNormal">:FGL009:<span style=""> </span>9.ATOM<span style=""> </span>0.000000000<span style=""> </span>0.000000000<span style=""> </span>3.963000000</div> <div class="MsoNormal">:ENE<span style=""> </span>: ********** TOTAL
ENERGY IN Ry =<span style=""> </span><span style=""> </span>-92995.561715</div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">3) Bridge site</div> <div class="MsoNormal">:FGL001:<span style=""> </span>1.ATOM<span style=""> </span>-4.488321022<span style=""> </span>4.488320993<span style=""> </span>1.420000000</div> <div class="MsoNormal">:FGL002:<span style=""> </span>2.ATOM<span style=""> </span>4.624575687<span style=""> </span>-4.624575656<span style=""> </span>0.037000000</div> <div class="MsoNormal">:FGL003:<span style=""> </span>3.ATOM<span
style=""> </span>0.174937133<span style=""> </span>-0.174937132<span style=""> </span>-1.701000000</div> <div class="MsoNormal">:FGL004:<span style=""> </span>4.ATOM<span style=""> </span>0.092376044<span style=""> </span>-0.092376043<span style=""> </span>-1.618000000</div> <div class="MsoNormal">:FGL005:<span style=""> </span>5.ATOM<span style=""> </span>-0.034641016<span style=""> </span>0.034641016<span style=""> </span>-2.211000000</div> <div class="MsoNormal">:FGL006:<span style=""> </span>6.ATOM<span
style=""> </span>-0.012701706<span style=""> </span>0.012701706<span style=""> </span>-0.588000000</div> <div class="MsoNormal">:FGL007:<span style=""> </span>7.ATOM<span style=""> </span><span style=""> </span>0.076210236<span style=""> </span>-0.076210236<span style=""> </span>0.359000000</div> <div class="MsoNormal">:FGL008:<span style=""> </span>8.ATOM<span style=""> </span>-0.048497423<span style=""> </span>0.048497423<span style=""> </span>0.270000000</div> <div class="MsoNormal">:FGL009:<span style="">
</span>9.ATOM<span style=""> </span>-0.386247333<span style=""> </span>0.386247330<span style=""> </span>0.792000000</div> <div class="MsoNormal">:ENE<span style=""> </span>: ********** TOTAL ENERGY IN Ry =<span style=""> </span>-92995.657796</div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">I will be thankful to every body that helps me. </div> <div class="MsoNormal">Morteza Rafiee</div> <div class="MsoNormal"><o:p> </o:p></div> <p> 
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