Thanks for stefano's reply, and I'm also confused the?"lattice specification"
in PWGUI, which could be descripted?either by celldm() or by
A,B,C,cosAB,cosAC,cosBC, but?not both.?
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.
?
======================================
Fan Yang
PH.D Candidate?in Electrochemistry?????????????????????
College of Chemistry and Molecular Science???????????
Wuhan University,430072,Hubei Province,China?
E-mail:shrek_826 at yahoo.com.cn
======================================
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