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rgl_potential [2010/10/04 11:08]
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 (n. of neigh) cutoff ​ ] 
-  Pd-Pd   ​params = [  0.5 ,   ​11.0, ​  ​3.794, ​ 0.171493045, ​   1.70187320776, ​ 2.750645, ​  ​8, ​             4.15    ] 
- 
-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} 
-  . 
-  . 
-  . 
- 
-====== The biatomical case not yet debugged ! ====== 
  
rgl_potential.txt ยท Last modified: 2011/02/18 13:13 (external edit)