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rgl_potential [2010/10/04 11:14] zdech |
rgl_potential [2011/02/18 13:13] |
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- | ====== RGL potential ====== | ||
- | defined in DASSEMBLERS/getforce_classic_RGL.f90 | ||
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- | Used form of the interaction and parameters from Riccardo Ferrando: | ||
- | * Philos. Mag. A 59 (1989) 321 | ||
- | * J.Chem.Phys 122 (2005) 194308 R.Ferrando Ag-Cu,Ag-Ni,Au-Cu,Ag-Au,Ag-Pd,Pd-Pt,Ag-Ni | ||
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- | ==== Example of file with parameters Cdata/RGL.dat: ==== | ||
- | # [alpha, p, q, A, dzeta, ro in bulk, Z (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro | ||
- | #pure metal Co | ||
- | #Co-Co=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.50000000, 8, 3.13639609] | ||
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- | {{:fireball:md:rgl.dat|Download the exapmle of RGL.dat file here.}} | ||
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- | The Pd-Pd clusters are tested with the code of prof. R. Ferrando. The RGL potential is available for: | ||
- | Co,Ni,Cu,Rh,Pd,Ag,Ir,Au,Pt | ||
- | |||
- | end bimetalical alloys of combination on above mentioned metals: | ||
- | i.e Co-{Ni,Cu,Rh,Pd,Ag,Ir,Pt,Au} | ||
- | Ni-{Co,Cu,Rh,Pd,Ag,Ir,Pt,Au} | ||
- | Cu-{Co,Ni,Rh,Pd,Ag,Ir,Pt,Au} | ||
- | . | ||
- | . | ||
- | . | ||
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- | ====== The biatomical case not yet debugged ! ====== | ||