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tersoff_potential [2010/10/13 13:21] zdech |
tersoff_potential [2010/10/13 13:35] zdech |
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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 | + | * PRB39(1989)5566 (here were some types in parameters for C and Si) |
(with aij=1) | (with aij=1) | ||
- | The parameters of the potential are defined in file Cdata/Tersoff.dat: | + | The parameters of the potential are defined in file Cdata/Tersoff.dat. |
- | # A B lambda1 lambda2 lambda3 beta n c d h R ksi S | + | ====Example of input file Tersoff.dat:==== |
- | C-C = [1393.6, 346.7, 3.4879, 2.2119, 0, 1.5724e-7, 0.72751,3.8049e+4, 4.3484, -0.57058, 1.8, 1.0, 2.1] | + | # A B lambda1 lambda2 lambda3 beta n c d h R ksi S |
- | Si-Si = [1830.8, 471.18, 2.479, 1.7322, 0, 1.1e-6, 0.78734,1.0039e+5, 16.217, -0.59825, 2.7, 1.0, 3.3] | + | C-C = [1393.6, 346.7, 3.4879, 2.2119, 0.0, 1.5724e-7, 0.72751,3.8049e+4, 4.3484, -0.57058, 1.8, 1.0, 2.1] |
- | Si-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.9776, 0.0] | + | Si-Si = [1830.8, 471.18, 2.479, 1.7322, 0.0, 1.1e-6, 0.78734,1.0039e+5, 16.217, -0.59825, 2.7, 1.0, 3.3] |
- | 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-Ge = [1769.0, 419.23, 2.4451, 1.7047, 0.0, 9.0166e-7, 0.75627,1.0643e+5, 15.652, -43.884, 2.8, 1.0, 3.1 ] |
+ | C-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.9776, 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==== | ||
+ | (You must correct the file/directory where symlinks point to). |