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Sorry I forgot to attach the two files. Now they are here<br><div><br>
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Dear all,<div><br></div><div>I'm trying to do a calculation of slab structure, but in the initialization "symmetry" is always stuck there with the warning "symmetry<span class="ecxApple-tab-span" style="white-space:pre"> </span>(00:58:14) 2 missing<span style="font-size:10pt">". As I looked into the source code this warning is from "SRC_symmetry/</span>dirdef.f. Basically it terminated when trying to determine the local rotation matrix and symmetry. So in struct_st it only has the first 4 four atoms with the remaining 28 omiited.</div><div><br></div><div>I searched for previous similar cases like <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html" style="font-size:10pt" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html</a>. I replaced the <span style="font-size:10pt">rstruc.f and recompiled, but problem is still here without any effect.</span></div><div><span style="font-size:10pt"><br><!
/span></div><div><span style="font-size:10pt">Please take a look at the attached for Struct and Struct_st files I got. Any help will be greatly appreciated. </span></div><div><span style="font-size:10pt"><br></span></div><div><span style="font-size:10pt">Thanks so much.</span></div><div>Wenmei</div> </div></div> </div></body>
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