User Tools

Site Tools


rgl_potential

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

rgl_potential [2010/10/04 11:14]
zdech
rgl_potential [2011/02/18 13:13]
Line 1: Line 1:
-====== 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 
- 
-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)