[Wien] Orthorhmbic structure error

[Jorissen Kevin]

Probable reason for error :
 
wien2k wants the coordinates quite accurately.  Small deviations to the 'perfectly symmetric' coordinates will break symmetry.  I think you need like 5-6 digits correct, at least.
 
If this is not the case :
send us the case.struct file, my friend!  We are not clairvoyant!
 
Enjoy Christmas,
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Bagher Ahmadi
Verzonden: vr 24-12-2004 9:59
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Orthorhmbic structure error



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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