[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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