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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] 

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

all Tersoff
freq_of_outputs 5000

The biatomical case not yet debugged !

rgl_potential.1286191165.txt.gz · Last modified: 2011/02/18 13:14 (external edit)