SourceForge.net Logo
MCCCS Towhee (database_input_example_structure-energy)

 

 

Overview
    This provides an example for the database_input option of "structure-energy".
structure-energy example
@structure
$start structure
ge_btin_m01gpa
$notes3
Ge b-tin/32^2x16/k12^2x24/LDA/SeqQ2.54/21Oct02, off-equil cell
ge_btin_m01gpa Etot= -31.91664380 Ry
E = E0 + 0.248 eV/atom
$distance unit
ANGSTROM
$dimension
3
$cell vectors
5.09922889 0.00000000 0.00000000
0.00000000 5.09922889 0.00000000
0.00000000 0.00000000 2.82817596
$number of atoms
4
$atom type position
1 Ge 0.0000000000 0.0000000000 0.0000000000
2 Ge 0.0000000000 2.5496144458 0.7070439907
3 Ge 2.5496144458 2.5496144458 1.4140879814
4 Ge 2.5496144458 0.0000000000 2.1211319721
$Ebinding cell
0.9910 eV
$Etotal cell
-31.916644 Ry
$end structure

 


Send comments to: Marcus G. Martin
Last updated: September 07, 2005