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rgl_potential [2010/10/04 13:55]
zdech
rgl_potential [2010/10/14 11:22]
zdech
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 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
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 ==Cdata/​usePotential.in:​== ==Cdata/​usePotential.in:​==
-  all Tersoff+  all RGL
   freq_of_outputs 5000   freq_of_outputs 5000
  
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-====== The biatomical case not yet debugged ! ======+
  
rgl_potential.txt ยท Last modified: 2011/02/18 13:13 (external edit)