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tersoff_potential [2010/10/13 13:30] zdech |
tersoff_potential [2010/10/14 11:26] zdech |
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defined in DASSEMBLERS/getforce_classic_Tersoff.f90 | defined in DASSEMBLERS/getforce_classic_Tersoff.f90 | ||
- | The implementation use the shape of tersoff potential published in | + | The implementation use the shape of tersoff potential published in: |
* PRB37(1988)6991 | * PRB37(1988)6991 | ||
* PRB39(1989)5566 (here were some types in parameters for C and Si) | * PRB39(1989)5566 (here were some types in parameters for C and Si) | ||
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The parameters of the potential are defined in file Cdata/Tersoff.dat. | The parameters of the potential are defined in file Cdata/Tersoff.dat. | ||
+ | |||
+ | ===== Supported systems ===== | ||
+ | * Si, Ge, C, C-Si, Si-Ge (PRB39(1989)5566 + corrections), optimized for bulk or surfaces | ||
+ | * Si, Si-O, O (Computational Materials Science 39 (2007) 334–339), optimized for molecules and clusters | ||
+ | * Si, As clusters ( Vacuum,44(1993)377 ) | ||
+ | |||
====Example of input file Tersoff.dat:==== | ====Example of input file Tersoff.dat:==== | ||
# A B lambda1 lambda2 lambda3 beta n c d h R ksi S | # A B lambda1 lambda2 lambda3 beta n c d h R ksi S | ||
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Ge-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.00061,0.0] | Ge-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.00061,0.0] | ||
+ | ====Example - Si246 cluster==== | ||
+ | |||
+ | {{:fireball:si246.tar.gz| You can download the example here}} | ||
+ | (You must correct the names of file/directory where symlinks point to). |