tersoff_potential
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tersoff_potential [2010/10/13 13:41] zdech |
tersoff_potential [2010/10/14 11:27] zdech |
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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. | ||
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| + | ===== 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 | ||
| Line 21: | Line 27: | ||
| {{:fireball:si246.tar.gz| You can download the example here}} | {{:fireball:si246.tar.gz| You can download the example here}} | ||
| - | (You must correct the file/directory where symlinks point to). | + | (You must correct the paths to file/directory where symlinks point to). |
tersoff_potential.txt · Last modified: 2011/02/18 13:13 (external edit)
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