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rgl_potential [2010/10/04 13:21] zdech |
rgl_potential [2011/02/18 13:13] |
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- | ====== RGL potential ====== | ||
- | defined in DASSEMBLERS/getforce_classic_RGL.f90 | ||
- | |||
- | 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 | ||
- | |||
- | ==== 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] | ||
- | |||
- | {{:fireball:md:rgl.dat|Download the exapmle of RGL.dat file here.}} | ||
- | |||
- | 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 | ||
- | |||
- | , and for their bi-metalic alloys: | ||
- | 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},... | ||
- | |||
- | ==== Example: input files for Pd-13 cluster ==== | ||
- | |||
- | ==Cdata/usePotential.in:== | ||
- | all Tersoff | ||
- | freq_of_outputs 5000 | ||
- | |||
- | ==Cdata/RGL.in : == | ||
- | {{:fireball:md:rgl.dat|Download the exapmle of RGL.dat file here.}} | ||
- | |||
- | ==fireball.in== | ||
- | &OPTION | ||
- | basisfile = "in.bas " | ||
- | lvsfile = "si100.lvs" | ||
- | kptpreference = "8,8,1" | ||
- | nstepf = 50 | ||
- | sigmatol = 0.00001 | ||
- | max_scf_iterations = 100 | ||
- | iclassicMD = 1 | ||
- | icluster = 1 | ||
- | iquench = -5 | ||
- | &END | ||
- | | ||
- | &OUTPUT | ||
- | iwrtxyz = 1 | ||
- | &END | ||
- | | ||
- | &QUENCH | ||
- | &END | ||
- | | ||
- | &MESH | ||
- | &END | ||
- | |||
- | |||
- | ====== The biatomical case not yet debugged ! ====== | ||