[Pw_forum] error information

FELIPE VALENCIA felipe at titan.ipicyt.edu.mx
Sat Aug 30 00:07:35 CEST 2003


Dear Zhenyu LI,

Are you absolutely sure about the input coordinates? I have taken a look
to them and they seem certainly amazing... In any case, I am sending you 
also the XYZ
coordinates corresponding to your input file, may you find them useful. 

Felipe
.....................................

30

    Na       0.709997       0.409905       8.160632
    Na      -0.000000       1.639619       8.160632
    Na       2.129990       0.409905       8.160632
    Na       0.000000       0.819810       2.720211
    Na      -0.709997       2.049524       2.720211
    Na       1.419994       0.819810       2.720211
    Co       0.000000       0.000000       0.000000
    Co       1.419994       0.000000       0.000000
    Co      -0.709997       1.229714       0.000000
    Co       0.709997       1.229714       0.000000
    Co       0.000000       0.000000       5.440421
    Co       1.419994       0.000000       5.440421
    Co      -0.709997       1.229714       5.440421
    Co       0.709997       1.229714       5.440421
     O       0.709997       0.409905       0.993421
     O      -0.000000       1.639619       0.993421
     O       2.129990       0.409905       0.993421
     O       1.419994       1.639619       0.993421
     O       0.709997       0.409905       4.447000
     O      -0.000000       1.639619       4.447000
     O       2.129990       0.409905       4.447000
     O       1.419994       1.639619       4.447000
     O       0.000000       0.819810       6.433842
     O      -0.709997       2.049524       6.433842
     O       1.419994       0.819810       6.433842
     O       0.709997       2.049524       6.433842
     O       0.000000       0.819810       9.887422
     O      -0.709997       2.049524       9.887422
     O       1.419994       0.819810       9.887422
     O       0.709997       2.049524       9.887422


> 
> > It's really the case. The experimental cell parameters are
> > a=2.84 A and c=10.811 A.
> 




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