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<DIV>Thanks for stefano's reply, and I'm also confused the "lattice specification" in PWGUI, which could be descripted either by <EM>celldm()</EM> or by <EM>A,B,C,cosAB,cosAC,cosBC</EM>, but not both. </DIV>
<DIV>If the former method is selected, there has no problem. However, if I use the latter, the structure could not be displayed properly in XCrySDen. It seems that the angles between vector A and B, A and C, B and C are defined as alpha, beta, and gamma respectively, which is different from the widely-used definition (the angles between vector B and C, A and C, A and B are defined as alpha, beta, and gamma respectively). There may be a small bug about specifying lattice, either in PWscf or in XCrySDen.<BR> </DIV>
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<DIV>Fan Yang</DIV>
<DIV>PH.D Candidate in Electrochemistry </DIV>
<DIV>College of Chemistry and Molecular Science </DIV>
<DIV>Wuhan University,<EM>430072</EM>,Hubei Province,China </DIV>
<DIV><EM>E-mail:shrek_826@yahoo.com.cn</EM></DIV>
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