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rgl_potential [2010/10/04 13:48]
zdech
rgl_potential [2010/10/04 13:57]
zdech
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   * 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 R.Ferrando 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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 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:​==
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 R.Ferrando'​s code :  -42.245638799182252/​-42.093188075082516 R.Ferrando'​s code :  -42.245638799182252/​-42.093188075082516
 +
 +Both programs give the same geometry and the same energy without cutoff. Both codes use different cutoff: while in Fireball only the contributions of rij<​rcutoff are included in Riccardo'​s code are the contributions from rcutoff2>​rij>​rcutoff included with coefficient which changes from 1 to 0. The coeficient is 1 rcutoff and ~ (r-rcutof2)**5
  
 ==Geometry:​== ==Geometry:​==
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   Pd     ​-0.99212677 ​    ​-2.95366942 ​     5.11014275   Pd     ​-0.99212677 ​    ​-2.95366942 ​     5.11014275
  
-Both programs give the same geometry and the same energy without cutoff. Both codes use different cutoff: while in Fireball only the contributions of rij<​rcutoff are included in Riccardo'​s code are the contributions from rcutoff2>​rij>​rcutoff included with coefficient which changes from 1 (on rcutoff) to 0 (on rcutoff2) - it is fitted by polynom of the 5.th order. 
  
-====== The biatomical case not yet debugged ! ======+
  
rgl_potential.txt ยท Last modified: 2011/02/18 13:13 (external edit)