[xcrysden] again-PWscf structure in xcrysden problem

[W. YU]

Dear Tone,

Thank you very much for answering my former questions!
I am providing some materials for you to help me with
the last question I made:

>As far as I can see the structure looks as BCO. You
>will have to help 
>me
>with this, because I am not familiar with the BCO
>structures. Please
>generate a large enough cluster of atoms of this
>structure and send me
>such coordinates (Cartesian), so that I will be able
>to check what is
>wrong in the xcrysden's structure

The following are four links to the two inputs and two
pictures of my systems. The name of the files are
self-explanatory. One is for BCO and another is a
primitive Othorhombic cell. So the conventional cell
of the BCO structure should be the same as the
primitive cell of the primitive othorhombic structure
which can be show correctly by XcrysDen. The BCO
structure looks fine but the atomic coordinates are
wrong.

Hope these will help you to locate my problem.

http://www.geocities.com/yuwen_66/li2cuo2_Immm-in.htm
http://www.geocities.com/yuwen_66/li2cuo2_Pmmm-in.htm
http://www.geocities.com/yuwen_66/Li2CuO2_Immm.PNG
http://www.geocities.com/yuwen_66/Li2CuO2_Pmmm.PNG

Best regards,

Wen YU


 
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