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Dear Q.E users,<div><br></div><div>I am currently carrying a structural relaxation of the crystal structure of a new oxide compound. There are two new oxides: one I solved its crystal structure by single crystal X-ray diffraction data and the other is iso-structural to the first. As I have not been successful in obtaining the crystals of the later, I have to use the powder X-ray diffraction data for solving its crystal structure. I got its unit cell parameter by peak indexing, using the atomic coordinations of the crystal structure of the first as its initial atomic coordinations for refinement. </div><div><br></div><div>Okay, I can do the refinement. It went well for the heavy metal atoms but not for light metal atoms like Li and anion like O (you may suggest using neutron diffraction for these light atoms. Actually, I talked to my boss about it but we are unable to have it done before next year. :) Therefore, I think of another solution: first, obtaining the atomic coordination of the heavy metal atoms by the refinement; second, structural relax of the lighter atom (Lithium, oxygen) to obtain their reasonable atomic coordination and bonds to the heavier atoms.</div><div><br></div><div> So far, everything have been going well except for that the relaxation is time-consuming as the relax involved 204 atoms in the unit cells of volume of 2750 Ang^3. I use a desktop equipped with Xeon 2.66 GHz and 8 GB RAM. The time needed for an average iteration is 1 week. I guess it may take me more than 3 months to have it done properly or just nothing. :)</div><div><br></div><div>Therefore, I would ask for a favor. Is there any way for me to submit my calculation to a strong computing facility. I would have it done in less than 2 weeks. I could not give my input here publicly but I can send input file personally to who kindly want to help.</div><div><br></div><div>Thanks,</div><div>Sau Nguyen</div><div>Department of Chemistry</div><div>University of Houston </div><div><br></div><div><br></div><div><br></div><div><br></div> </div></body>
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