tersoff_potential
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tersoff_potential [2010/10/13 13:40] zdech |
tersoff_potential [2011/02/18 13:13] (current) |
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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 uses 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 (alloys) |
| (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. | ||
| + | |||
| + | ===== 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 20: | Line 26: | ||
| {{: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.1286970008.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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