[Wien] Orthorhmbic structure error

[Bagher Ahmadi]

Dear prof. Balaha , and Wien user

Hi-

I am using the structural parameters for the orthorhombic phase of CaTiO3 materials

according the following table:

Ca: 0.003, 0.519, 0.25

Ti:  0.0,  0.0, 0.0

O1 -0.055, -0.008, 0.25

O2 0.2177, 0.2802, 0.25

62 (Pbnm)

 The wien2k programme changes the space group to 1P1.

1-     I wonder, if possible, could you please let me know what is wrong.

2-     Is there any website to give more information about structural parameters?

 

Best Wishes

B. Ahmadi  


		
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