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<title>MCCCS Towhee (database_input_example_structure-energy)</title>
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<div align="center"> <font size="5"> <b><font face="Arial, Helvetica, sans-serif"><a name="top"></a>MCCCS
Towhee (database_input_example_structure-energy) </font></b> </font> </div>
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<td width="697" valign="top"> <b>Overview</b>
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This provides an example for the database_input option of "structure-energy".
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<b>structure-energy example</b>
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<dt>@structure</dt>
<dt>$start structure</dt>
<dt> ge_btin_m01gpa</dt>
<dt>$notes3</dt>
<dt> Ge b-tin/32^2x16/k12^2x24/LDA/SeqQ2.54/21Oct02, off-equil cell</dt>
<dt> ge_btin_m01gpa Etot= -31.91664380 Ry</dt>
<dt> E = E0 + 0.248 eV/atom</dt>
<dt>$distance unit</dt>
<dt> ANGSTROM</dt>
<dt>$dimension</dt>
<dt> 3</dt>
<dt>$cell vectors</dt>
<dt> 5.09922889 0.00000000 0.00000000</dt>
<dt> 0.00000000 5.09922889 0.00000000</dt>
<dt> 0.00000000 0.00000000 2.82817596</dt>
<dt>$number of atoms</dt>
<dt> 4</dt>
<dt>$atom type position</dt>
<dt> 1 Ge 0.0000000000 0.0000000000 0.0000000000</dt>
<dt> 2 Ge 0.0000000000 2.5496144458 0.7070439907</dt>
<dt> 3 Ge 2.5496144458 2.5496144458 1.4140879814</dt>
<dt> 4 Ge 2.5496144458 0.0000000000 2.1211319721</dt>
<dt>$Ebinding cell</dt>
<dt> 0.9910 eV</dt>
<dt>$Etotal cell</dt>
<dt> -31.916644 Ry</dt>
<dt>$end structure</dt>
<p> </p>
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<i><font size="2">Send comments to:</font></i> <font size="2">
<a href="mailto:marcus_martin@users.sourceforge.net">Marcus G. Martin</a><br>
<i>Last updated:</i>
<!-- #BeginDate format:Am1 -->September 07, 2005<!-- #EndDate -->
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