User Tools

Site Tools


rgl_potential

Differences

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

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
Next revision Both sides next revision
rgl_potential [2010/10/04 13:50]
zdech
rgl_potential [2010/10/14 11:20]
zdech
Line 4: Line 4:
 Used form of the interaction and parameters from Riccardo Ferrando: Used form of the interaction and parameters from Riccardo Ferrando:
   * Philos. Mag. A 59 (1989) 321   * 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+  * J.Chem.Phys 122 (2005) 194308 Ag-Cu,​Ag-Ni,​Au-Cu,​Ag-Au,​Ag-Pd,​Pd-Pt,​Ag-Ni
  
-==== Example of file with parameters Cdata/​RGL.dat:​ ====+==== Input file with parameters Cdata/​RGL.dat:​ ====
    # ​      ​[alpha, ​    ​p, ​             q,              A,              dzeta, ​         ro in bulk, Z (# neigh), cutoff ​ ]#  cutoff=ro+0.18*sqrt(2)*ro    # ​      ​[alpha, ​    ​p, ​             q,              A,              dzeta, ​         ro in bulk, Z (# neigh), cutoff ​ ]#  cutoff=ro+0.18*sqrt(2)*ro
    #pure metal Co    #pure metal Co
Line 19: Line 19:
 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},​... 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 and results for Pd-13 cluster ====+===== Example: input files and results for Pd-13 cluster ​=====
  
 ==Cdata/​usePotential.in:​== ==Cdata/​usePotential.in:​==
Line 122: Line 122:
  
  
-====== The biatomical case not yet debugged ! ======+
  
rgl_potential.txt ยท Last modified: 2011/02/18 13:13 (external edit)