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[sdpd] Re: Li3RuO4
- To: <sdpd... @egroups.com>
- Subject: [sdpd] Re: Li3RuO4
- From: "Dr. Michael Berndt" <berndt... @crystalimpact.com>
- Date: Mon, 12 Jul 1999 11:26:22 +0200
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>Anyway, is ENDEAVOUR able to guess the Li3RuO4
>structure ?
>
>I tested ESPOIR on that problem with 100% success
>rate whatever the space group (P1 with 16 atoms, P-1
>with 8 atoms, or P2/a with 6 atoms).
No problem. ENDEAVOUR finds the correct structure with 90% (18 of 20)
success rate starting from P1 (each run takes about 20-30 minutes on a
Pentium II 400).
To reproduce it, use the updated pot.pdt (containing potential parameters
for Ruthenium) file, which has been attached to this mail. The example will
be added to the next ENDEAVOUR version.
Best wishes
Michael Berndt
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Dr. Michael Berndt
CRYSTAL IMPACT
K.Brandenburg & M.Berndt GbR
Postfach 1251
D-53002 Bonn
Germany
Phone: +49 - 228 - 735825
Fax: +49 - 228 - 739586
E-Mail: berndt... @crystalimpact.com
URL: http://www.crystalimpact.com
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