[Pw_forum] about lattice basis vectors?

[Fan Yang]

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.
 
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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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